4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate

C16H20N3O2S- — CID 9122165

IUPAC4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)N/N=C\c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C16H21N3O2S/c1-11-4-2-3-5-14(11)18-16(22)19-17-10-12-6-8-13(9-7-12)15(20)21/h6-11,14H,2-5H2,1H3,(H,20,21)(H2,18,19,22)/p-1/b17-10-/t11-,14+/m1/s1
InChIKeyPLPLBSKVVNDOKX-OGWNRBEGSA-M
MW318.42 g/mol
LogP1.43
Rot. Bonds4

About 4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate

4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate (PubChem CID 9122165) has the molecular formula C16H20N3O2S- and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate
PubChem CID9122165
Molecular FormulaC16H20N3O2S-
Molecular Weight318.42 g/mol
Exact Mass318.13
IUPAC Name4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)N/N=C\c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C16H21N3O2S/c1-11-4-2-3-5-14(11)18-16(22)19-17-10-12-6-8-13(9-7-12)15(20)21/h6-11,14H,2-5H2,1H3,(H,20,21)(H2,18,19,22)/p-1/b17-10-/t11-,14+/m1/s1
InChIKeyPLPLBSKVVNDOKX-OGWNRBEGSA-M
XLogP1.43
TPSA76.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(4-methylphenyl)methylideneamino]thiourea
CID 9122245
N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9122032
1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
CID 9122288
1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 135816089
1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 9122070
1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122279
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122277
1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9122392
1-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122213
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9122037
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 9122210
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816156

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate?
The IUPAC name of 4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate (CID 9122165) is 4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate.
What is the SMILES notation for 4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate?
The canonical SMILES for 4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate is C[C@@H]1CCCC[C@@H]1NC(=S)N/N=C\c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate?
The InChIKey is PLPLBSKVVNDOKX-OGWNRBEGSA-M. The full InChI is InChI=1S/C16H21N3O2S/c1-11-4-2-3-5-14(11)18-16(22)19-17-10-12-6-8-13(9-7-12)15(20)21/h6-11,14H,2-5H2,1H3,(H,20,21)(H2,18,19,22)/p-1/b17-10-/t11-,14+/m1/s1.
What are the key properties of 4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate?
4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate has a molecular weight of 318.42 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate is sourced from PubChem (CID 9122165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).