1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea

C11H23N7S2 — CID 75180990

IUPAC1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
SMILESCNC(=S)NN=C(C)C(C)=NNC(=S)NCCN(C)C
InChIInChI=1S/C11H23N7S2/c1-8(14-16-10(19)12-3)9(2)15-17-11(20)13-6-7-18(4)5/h6-7H2,1-5H3,(H2,12,16,19)(H2,13,17,20)
InChIKeyZIXAFJBRTHWVBR-UHFFFAOYSA-N
MW317.49 g/mol
LogP-0.14
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea

1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea (PubChem CID 75180990) has the molecular formula C11H23N7S2 and a molecular weight of 317.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
PubChem CID75180990
Molecular FormulaC11H23N7S2
Molecular Weight317.49 g/mol
Exact Mass317.15
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
SMILESCNC(=S)NN=C(C)C(C)=NNC(=S)NCCN(C)C
InChIInChI=1S/C11H23N7S2/c1-8(14-16-10(19)12-3)9(2)15-17-11(20)13-6-7-18(4)5/h6-7H2,1-5H3,(H2,12,16,19)(H2,13,17,20)
InChIKeyZIXAFJBRTHWVBR-UHFFFAOYSA-N
XLogP-0.14
TPSA76.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.49
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 6399159
potassium 3-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]propane-1-sulfonate
CID 58544823
1-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 88871351
[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium
CID 172957953
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
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 46234716
O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate
CID 146412124
1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea
CID 6811950
1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea
CID 73212982
copper-64;1-ethyl-3-[(Z)-[(3E)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 10450672
1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea
CID 177462498
2-(methylcarbamothioylhydrazinylidene)propanoic acid
CID 5000662

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea (CID 75180990) is 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea is CNC(=S)NN=C(C)C(C)=NNC(=S)NCCN(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
The InChIKey is ZIXAFJBRTHWVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N7S2/c1-8(14-16-10(19)12-3)9(2)15-17-11(20)13-6-7-18(4)5/h6-7H2,1-5H3,(H2,12,16,19)(H2,13,17,20).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea has a molecular weight of 317.49 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea is sourced from PubChem (CID 75180990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).