1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea

C16H23ClN2O2S — CID 8787495

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESCOc1cc(NC(=S)N[C@@H]2CCCC[C@@H]2C)c(OC)cc1Cl
InChIInChI=1S/C16H23ClN2O2S/c1-10-6-4-5-7-12(10)18-16(22)19-13-9-14(20-2)11(17)8-15(13)21-3/h8-10,12H,4-7H2,1-3H3,(H2,18,19,22)/t10-,12+/m0/s1
InChIKeyAWYZWDOSLBYUNO-CMPLNLGQSA-N
MW342.89 g/mol
LogP4.22
Rot. Bonds4

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8787495) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
PubChem CID8787495
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESCOc1cc(NC(=S)N[C@@H]2CCCC[C@@H]2C)c(OC)cc1Cl
InChIInChI=1S/C16H23ClN2O2S/c1-10-6-4-5-7-12(10)18-16(22)19-13-9-14(20-2)11(17)8-15(13)21-3/h8-10,12H,4-7H2,1-3H3,(H2,18,19,22)/t10-,12+/m0/s1
InChIKeyAWYZWDOSLBYUNO-CMPLNLGQSA-N
XLogP4.22
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8660196
4-chloro-2,5-dimethoxy-N-(2-methylcyclohexyl)aniline
CID 43109970
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 18557199
N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide
CID 8660288
2-(4-chloro-2,5-dimethoxyanilino)-N-(2-methylcyclohexyl)acetamide
CID 46797821
2-chloro-4,5-dimethoxy-N-(2-methylcyclohexyl)aniline
CID 43712361
1-(2,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 4020555
1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea
CID 7944268
1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669085
1-(5-chloro-2-fluorophenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8677328
1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 19652564
1-(3-chloro-2-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8788556

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea (CID 8787495) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea is COc1cc(NC(=S)N[C@@H]2CCCC[C@@H]2C)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is AWYZWDOSLBYUNO-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c1-10-6-4-5-7-12(10)18-16(22)19-13-9-14(20-2)11(17)8-15(13)21-3/h8-10,12H,4-7H2,1-3H3,(H2,18,19,22)/t10-,12+/m0/s1.
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 342.89 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8787495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).