1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea

C17H25N3O2S — CID 9122126

IUPAC1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESCOc1ccc(/C=N\NC(=S)N[C@@H]2CCCC[C@@H]2C)c(OC)c1
InChIInChI=1S/C17H25N3O2S/c1-12-6-4-5-7-15(12)19-17(23)20-18-11-13-8-9-14(21-2)10-16(13)22-3/h8-12,15H,4-7H2,1-3H3,(H2,19,20,23)/b18-11-/t12-,15+/m0/s1
InChIKeyMILBIHMQDSTZCY-LPZUCNAQSA-N
MW335.47 g/mol
LogP3.08
Rot. Bonds5

About 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea

1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea (PubChem CID 9122126) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
PubChem CID9122126
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESCOc1ccc(/C=N\NC(=S)N[C@@H]2CCCC[C@@H]2C)c(OC)c1
InChIInChI=1S/C17H25N3O2S/c1-12-6-4-5-7-15(12)19-17(23)20-18-11-13-8-9-14(21-2)10-16(13)22-3/h8-12,15H,4-7H2,1-3H3,(H2,19,20,23)/b18-11-/t12-,15+/m0/s1
InChIKeyMILBIHMQDSTZCY-LPZUCNAQSA-N
XLogP3.08
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.08
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-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9122275
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122065
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816156
1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9122184
1-[(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3622824
1-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728702
[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
1-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122213
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(4-methylphenyl)methylideneamino]thiourea
CID 9122245
1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8616277
2,4-dimethoxy-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 40793133

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea (CID 9122126) is 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea is COc1ccc(/C=N\NC(=S)N[C@@H]2CCCC[C@@H]2C)c(OC)c1.
What is the InChIKey of 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is MILBIHMQDSTZCY-LPZUCNAQSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-12-6-4-5-7-15(12)19-17(23)20-18-11-13-8-9-14(21-2)10-16(13)22-3/h8-12,15H,4-7H2,1-3H3,(H2,19,20,23)/b18-11-/t12-,15+/m0/s1.
What are the key properties of 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 335.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 9122126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).