1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea

C15H22N2OS — CID 8616277

IUPAC1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESCOc1ccc(NC(=S)N[C@H]2CCCC[C@H]2C)cc1
InChIInChI=1S/C15H22N2OS/c1-11-5-3-4-6-14(11)17-15(19)16-12-7-9-13(18-2)10-8-12/h7-11,14H,3-6H2,1-2H3,(H2,16,17,19)/t11-,14+/m1/s1
InChIKeyKGZITGTUOXVGQR-RISCZKNCSA-N
MW278.42 g/mol
LogP3.56
Rot. Bonds3

About 1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea

1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea (PubChem CID 8616277) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
PubChem CID8616277
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESCOc1ccc(NC(=S)N[C@H]2CCCC[C@H]2C)cc1
InChIInChI=1S/C15H22N2OS/c1-11-5-3-4-6-14(11)17-15(19)16-12-7-9-13(18-2)10-8-12/h7-11,14H,3-6H2,1-2H3,(H2,16,17,19)/t11-,14+/m1/s1
InChIKeyKGZITGTUOXVGQR-RISCZKNCSA-N
XLogP3.56
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 7941815
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-methylsulfanylphenyl)thiourea
CID 8564855
N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide
CID 8614526
1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 19652564
1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669123
ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate
CID 17283646
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-morpholin-4-ylphenyl)thiourea
CID 8625596
1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8616309
1-(3,5-dimethylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8616302
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea
CID 11930350
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
1-(3-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8625546

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea (CID 8616277) is 1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea is COc1ccc(NC(=S)N[C@H]2CCCC[C@H]2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is KGZITGTUOXVGQR-RISCZKNCSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11-5-3-4-6-14(11)17-15(19)16-12-7-9-13(18-2)10-8-12/h7-11,14H,3-6H2,1-2H3,(H2,16,17,19)/t11-,14+/m1/s1.
What are the key properties of 1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 278.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8616277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).