1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea

C22H32N14O2S4 — CID 58238437

IUPAC1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C)/C(C)=N/NC(=S)NNC(=O)c1ccc(C(=O)NNC(=S)N/N=C(C)/C(C)=N/NC(=S)NC)cc1
InChIInChI=1S/C22H32N14O2S4/c1-11(25-31-19(39)23-5)13(3)27-33-21(41)35-29-17(37)15-7-9-16(10-8-15)18(38)30-36-22(42)34-28-14(4)12(2)26-32-20(40)24-6/h7-10H,1-6H3,(H,29,37)(H,30,38)(H2,23,31,39)(H2,24,32,40)(H2,33,35,41)(H2,34,36,42)/b25-11+,26-12+,27-13+,28-14+
InChIKeyMBLQATSEXXHRSG-FWPMWJPMSA-N
MW652.86 g/mol
LogP-0.40
Rot. Bonds8

About 1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea

1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea (PubChem CID 58238437) has the molecular formula C22H32N14O2S4 and a molecular weight of 652.86 g/mol. Its IUPAC name is 1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea
PubChem CID58238437
Molecular FormulaC22H32N14O2S4
Molecular Weight652.86 g/mol
Exact Mass652.17
IUPAC Name1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C)/C(C)=N/NC(=S)NNC(=O)c1ccc(C(=O)NNC(=S)N/N=C(C)/C(C)=N/NC(=S)NC)cc1
InChIInChI=1S/C22H32N14O2S4/c1-11(25-31-19(39)23-5)13(3)27-33-21(41)35-29-17(37)15-7-9-16(10-8-15)18(38)30-36-22(42)34-28-14(4)12(2)26-32-20(40)24-6/h7-10H,1-6H3,(H,29,37)(H,30,38)(H2,23,31,39)(H2,24,32,40)(H2,33,35,41)(H2,34,36,42)/b25-11+,26-12+,27-13+,28-14+
InChIKeyMBLQATSEXXHRSG-FWPMWJPMSA-N
XLogP-0.40
TPSA203.88 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.86
LogP ≤ 5-0.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea (CID 58238437) is 1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea is CNC(=S)N/N=C(C)/C(C)=N/NC(=S)NNC(=O)c1ccc(C(=O)NNC(=S)N/N=C(C)/C(C)=N/NC(=S)NC)cc1.
What is the InChIKey of 1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea?
The InChIKey is MBLQATSEXXHRSG-FWPMWJPMSA-N. The full InChI is InChI=1S/C22H32N14O2S4/c1-11(25-31-19(39)23-5)13(3)27-33-21(41)35-29-17(37)15-7-9-16(10-8-15)18(38)30-36-22(42)34-28-14(4)12(2)26-32-20(40)24-6/h7-10H,1-6H3,(H,29,37)(H,30,38)(H2,23,31,39)(H2,24,32,40)(H2,33,35,41)(H2,34,36,42)/b25-11+,26-12+,27-13+,28-14+.
What are the key properties of 1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea?
1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea has a molecular weight of 652.86 g/mol, XLogP of -0.40, 8 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea is sourced from PubChem (CID 58238437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).