1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea

C15H22ClN5S — CID 6418687

IUPAC1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea
SMILESCC(=N/NC(=S)NCC(C)C)/C(C)=N\Nc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN5S/c1-10(2)9-17-15(22)21-19-12(4)11(3)18-20-14-7-5-13(16)6-8-14/h5-8,10,20H,9H2,1-4H3,(H2,17,21,22)/b18-11-,19-12-
InChIKeyJKSMUELDJLNQHW-ZAORYEFMSA-N
MW339.90 g/mol
LogP3.62
Rot. Bonds6

About 1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea

1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea (PubChem CID 6418687) has the molecular formula C15H22ClN5S and a molecular weight of 339.90 g/mol. Its IUPAC name is 1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea
PubChem CID6418687
Molecular FormulaC15H22ClN5S
Molecular Weight339.90 g/mol
Exact Mass339.13
IUPAC Name1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea
SMILESCC(=N/NC(=S)NCC(C)C)/C(C)=N\Nc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN5S/c1-10(2)9-17-15(22)21-19-12(4)11(3)18-20-14-7-5-13(16)6-8-14/h5-8,10,20H,9H2,1-4H3,(H2,17,21,22)/b18-11-,19-12-
InChIKeyJKSMUELDJLNQHW-ZAORYEFMSA-N
XLogP3.62
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.90
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea (CID 6418687) is 1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea is CC(=N/NC(=S)NCC(C)C)/C(C)=N\Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea?
The InChIKey is JKSMUELDJLNQHW-ZAORYEFMSA-N. The full InChI is InChI=1S/C15H22ClN5S/c1-10(2)9-17-15(22)21-19-12(4)11(3)18-20-14-7-5-13(16)6-8-14/h5-8,10,20H,9H2,1-4H3,(H2,17,21,22)/b18-11-,19-12-.
What are the key properties of 1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea?
1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea has a molecular weight of 339.90 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 6418687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).