1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium

C67H144N37S10+5 — CID 172928631

IUPAC1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium
SMILESC.C.C/N=C1\N[N+]2=C(C)C(C)=[N+]3N/C(=N\CCN(C)C)SC23S1.CC(=N\NC(=S)NCCN(C)C)/C(C)=N/NC(=S)NCCN(C)C.CC(=N\NC(=S)NCC[N+](C)(C)C)/C(C)=N/NC(=S)NCC[N+](C)(C)C.CNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCCN(C)C.CNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCC[N+](C)(C)C
InChIInChI=1S/C16H34N8S2.C14H30N8S2.C12H20N7S2.C12H25N7S2.C11H23N7S2.2CH4/c1-13(19-21-15(25)17-9-11-23(3,4)5)14(2)20-22-16(26)18-10-12-24(6,7)8;1-11(17-19-13(23)15-7-9-21(3)4)12(2)18-20-14(24)16-8-10-22(5)6;1-8-9(2)19-12(18(8)15-10(13-3)20-12)21-11(16-19)14-6-7-17(4)5;1-9(15-17-11(20)13-3)10(2)16-18-12(21)14-7-8-19(4,5)6;1-8(14-16-10(19)12-3)9(2)15-17-11(20)13-6-7-18(4)5;;/h9-12H2,1-8H3,(H2-2,17,18,19,20,21,22,25,26);7-10H2,1-6H3,(H2,15,19,23)(H2,16,20,24);6-7H2,1-5H3,(H,13,15);7-8H2,1-6H3,(H3-,13,14,15,16,17,18,20,21);6-7H2,1-5H3,(H2,12,16,19)(H2,13,17,20);2*1H4/q;;+1;;;;/p+4/b;17-11+,18-12+;14-11+;;14-8+,15-9+;;
InChIKeyGYDIJMXDTPQAMV-BWBCVIPBSA-R
MW1788.82 g/mol
LogP0.97
Rot. Bonds33

About 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium

1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium (PubChem CID 172928631) has the molecular formula C67H144N37S10+5 and a molecular weight of 1788.82 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium
PubChem CID172928631
Molecular FormulaC67H144N37S10+5
Molecular Weight1788.82 g/mol
Exact Mass1786.96
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium
SMILESC.C.C/N=C1\N[N+]2=C(C)C(C)=[N+]3N/C(=N\CCN(C)C)SC23S1.CC(=N\NC(=S)NCCN(C)C)/C(C)=N/NC(=S)NCCN(C)C.CC(=N\NC(=S)NCC[N+](C)(C)C)/C(C)=N/NC(=S)NCC[N+](C)(C)C.CNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCCN(C)C.CNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCC[N+](C)(C)C
InChIInChI=1S/C16H34N8S2.C14H30N8S2.C12H20N7S2.C12H25N7S2.C11H23N7S2.2CH4/c1-13(19-21-15(25)17-9-11-23(3,4)5)14(2)20-22-16(26)18-10-12-24(6,7)8;1-11(17-19-13(23)15-7-9-21(3)4)12(2)18-20-14(24)16-8-10-22(5)6;1-8-9(2)19-12(18(8)15-10(13-3)20-12)21-11(16-19)14-6-7-17(4)5;1-9(15-17-11(20)13-3)10(2)16-18-12(21)14-7-8-19(4,5)6;1-8(14-16-10(19)12-3)9(2)15-17-11(20)13-6-7-18(4)5;;/h9-12H2,1-8H3,(H2-2,17,18,19,20,21,22,25,26);7-10H2,1-6H3,(H2,15,19,23)(H2,16,20,24);6-7H2,1-5H3,(H,13,15);7-8H2,1-6H3,(H3-,13,14,15,16,17,18,20,21);6-7H2,1-5H3,(H2,12,16,19)(H2,13,17,20);2*1H4/q;;+1;;;;/p+4/b;17-11+,18-12+;14-11+;;14-8+,15-9+;;
InChIKeyGYDIJMXDTPQAMV-BWBCVIPBSA-R
XLogP0.97
TPSA359.12 Ų
H-Bond Donors18
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001788.82
LogP ≤ 50.97
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium (CID 172928631) is 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium is C.C.C/N=C1\N[N+]2=C(C)C(C)=[N+]3N/C(=N\CCN(C)C)SC23S1.CC(=N\NC(=S)NCCN(C)C)/C(C)=N/NC(=S)NCCN(C)C.CC(=N\NC(=S)NCC[N+](C)(C)C)/C(C)=N/NC(=S)NCC[N+](C)(C)C.CNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCCN(C)C.CNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCC[N+](C)(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium?
The InChIKey is GYDIJMXDTPQAMV-BWBCVIPBSA-R. The full InChI is InChI=1S/C16H34N8S2.C14H30N8S2.C12H20N7S2.C12H25N7S2.C11H23N7S2.2CH4/c1-13(19-21-15(25)17-9-11-23(3,4)5)14(2)20-22-16(26)18-10-12-24(6,7)8;1-11(17-19-13(23)15-7-9-21(3)4)12(2)18-20-14(24)16-8-10-22(5)6;1-8-9(2)19-12(18(8)15-10(13-3)20-12)21-11(16-19)14-6-7-17(4)5;1-9(15-17-11(20)13-3)10(2)16-18-12(21)14-7-8-19(4,5)6;1-8(14-16-10(19)12-3)9(2)15-17-11(20)13-6-7-18(4)5;;/h9-12H2,1-8H3,(H2-2,17,18,19,20,21,22,25,26);7-10H2,1-6H3,(H2,15,19,23)(H2,16,20,24);6-7H2,1-5H3,(H,13,15);7-8H2,1-6H3,(H3-,13,14,15,16,17,18,20,21);6-7H2,1-5H3,(H2,12,16,19)(H2,13,17,20);2*1H4/q;;+1;;;;/p+4/b;17-11+,18-12+;14-11+;;14-8+,15-9+;;.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium?
1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium has a molecular weight of 1788.82 g/mol, XLogP of 0.97, 33 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea;1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea;2-[(6,7-dimethyl-10-methylimino-2,11-dithia-4,9-diaza-5,8-diazoniatricyclo[6.3.0.01,5]undeca-5,7-dien-3-ylidene)amino]-N,N-dimethylethanamine;methane;trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium;trimethyl-[2-[[(E)-[(3E)-3-[2-(trimethylazaniumyl)ethylcarbamothioylhydrazinylidene]butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium is sourced from PubChem (CID 172928631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).