1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea

C16H23ClN2S — CID 11920775

IUPAC1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C16H23ClN2S/c1-10-6-4-8-14(11(10)2)18-16(20)19-15-9-5-7-13(17)12(15)3/h5,7,9-11,14H,4,6,8H2,1-3H3,(H2,18,19,20)/t10-,11-,14+/m0/s1
InChIKeyDPYRJFZIQUZJST-COPLHBTASA-N
MW310.89 g/mol
LogP4.76
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea

1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11920775) has the molecular formula C16H23ClN2S and a molecular weight of 310.89 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11920775
Molecular FormulaC16H23ClN2S
Molecular Weight310.89 g/mol
Exact Mass310.13
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C16H23ClN2S/c1-10-6-4-8-14(11(10)2)18-16(20)19-15-9-5-7-13(17)12(15)3/h5,7,9-11,14H,4,6,8H2,1-3H3,(H2,18,19,20)/t10-,11-,14+/m0/s1
InChIKeyDPYRJFZIQUZJST-COPLHBTASA-N
XLogP4.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.89
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methylphenyl)thiourea
CID 8615929
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
1-(3-chloro-2-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8788556
1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8657490
1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea
CID 11914923
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
N-(3-chloro-2-methylphenyl)-2-[[(1S,2R)-2-methylcyclohexyl]amino]acetamide
CID 8009217
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)thiourea
CID 11922926
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea
CID 11930350
3-chloro-N-(2,3-dimethylcyclohexyl)-2-fluoroaniline
CID 64774574
1-(2-chloro-5-nitrophenyl)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 11933374
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 11930864

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea (CID 11920775) is 1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea is Cc1c(Cl)cccc1NC(=S)N[C@@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is DPYRJFZIQUZJST-COPLHBTASA-N. The full InChI is InChI=1S/C16H23ClN2S/c1-10-6-4-8-14(11(10)2)18-16(20)19-15-9-5-7-13(17)12(15)3/h5,7,9-11,14H,4,6,8H2,1-3H3,(H2,18,19,20)/t10-,11-,14+/m0/s1.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 310.89 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11920775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).