1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea

C16H23N3S — CID 9122279

IUPAC1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
SMILESCc1cccc(/C=N\NC(=S)N[C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C16H23N3S/c1-12-6-5-8-14(10-12)11-17-19-16(20)18-15-9-4-3-7-13(15)2/h5-6,8,10-11,13,15H,3-4,7,9H2,1-2H3,(H2,18,19,20)/b17-11-/t13-,15+/m0/s1
InChIKeyZALVNTJOSYMWCY-RYTIGUFHSA-N
MW289.45 g/mol
LogP3.37
Rot. Bonds3

About 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea

1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea (PubChem CID 9122279) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
PubChem CID9122279
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
SMILESCc1cccc(/C=N\NC(=S)N[C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C16H23N3S/c1-12-6-5-8-14(10-12)11-17-19-16(20)18-15-9-4-3-7-13(15)2/h5-6,8,10-11,13,15H,3-4,7,9H2,1-2H3,(H2,18,19,20)/b17-11-/t13-,15+/m0/s1
InChIKeyZALVNTJOSYMWCY-RYTIGUFHSA-N
XLogP3.37
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-(3-methylphenyl)methylideneamino]thiourea
CID 9122277
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
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(4-methylphenyl)methylideneamino]thiourea
CID 9122245
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9122037
1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
CID 9122288
N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9122032
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816156
4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate
CID 9122165
1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 135816089
1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 135747807
1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9122184

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea (CID 9122279) is 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea is Cc1cccc(/C=N\NC(=S)N[C@@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea?
The InChIKey is ZALVNTJOSYMWCY-RYTIGUFHSA-N. The full InChI is InChI=1S/C16H23N3S/c1-12-6-5-8-14(10-12)11-17-19-16(20)18-15-9-4-3-7-13(15)2/h5-6,8,10-11,13,15H,3-4,7,9H2,1-2H3,(H2,18,19,20)/b17-11-/t13-,15+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea?
1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea has a molecular weight of 289.45 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 9122279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).