N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide

C17H24N4OS — CID 9122032

IUPACN-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=N\NC(=S)N[C@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C17H24N4OS/c1-12-5-3-4-6-16(12)20-17(23)21-18-11-14-7-9-15(10-8-14)19-13(2)22/h7-12,16H,3-6H2,1-2H3,(H,19,22)(H2,20,21,23)/b18-11-/t12-,16-/m0/s1
InChIKeyAURZMWUDFDFLDO-MGHVGWKJSA-N
MW332.47 g/mol
LogP3.02
Rot. Bonds4

About N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide

N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide (PubChem CID 9122032) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
PubChem CID9122032
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC NameN-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=N\NC(=S)N[C@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C17H24N4OS/c1-12-5-3-4-6-16(12)20-17(23)21-18-11-14-7-9-15(10-8-14)19-13(2)22/h7-12,16H,3-6H2,1-2H3,(H,19,22)(H2,20,21,23)/b18-11-/t12-,16-/m0/s1
InChIKeyAURZMWUDFDFLDO-MGHVGWKJSA-N
XLogP3.02
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate
CID 9122165
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-[(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-[(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-[(Z)-(3-fluorophenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 9122210
[2,6-dimethoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] acetate
CID 9122393
[2-methoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] cyclopropanecarboxylate
CID 9122345

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide (CID 9122032) is N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=N\NC(=S)N[C@H]2CCCC[C@@H]2C)cc1.
What is the InChIKey of N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide?
The InChIKey is AURZMWUDFDFLDO-MGHVGWKJSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-12-5-3-4-6-16(12)20-17(23)21-18-11-14-7-9-15(10-8-14)19-13(2)22/h7-12,16H,3-6H2,1-2H3,(H,19,22)(H2,20,21,23)/b18-11-/t12-,16-/m0/s1.
What are the key properties of N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide?
N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide has a molecular weight of 332.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 9122032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).