1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea

C17H27N3O2S2 — CID 11914394

IUPAC1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H27N3O2S2/c1-12-7-5-10-16(13(12)2)19-17(23)18-14-8-6-9-15(11-14)24(21,22)20(3)4/h6,8-9,11-13,16H,5,7,10H2,1-4H3,(H2,18,19,23)/t12-,13-,16-/m1/s1
InChIKeyQJYUYRKWNRGDRB-XJKCOSOUSA-N
MW369.56 g/mol
LogP3.05
Rot. Bonds4

About 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea

1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea (PubChem CID 11914394) has the molecular formula C17H27N3O2S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
PubChem CID11914394
Molecular FormulaC17H27N3O2S2
Molecular Weight369.56 g/mol
Exact Mass369.15
IUPAC Name1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H27N3O2S2/c1-12-7-5-10-16(13(12)2)19-17(23)18-14-8-6-9-15(11-14)24(21,22)20(3)4/h6,8-9,11-13,16H,5,7,10H2,1-4H3,(H2,18,19,23)/t12-,13-,16-/m1/s1
InChIKeyQJYUYRKWNRGDRB-XJKCOSOUSA-N
XLogP3.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]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-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
CID 7943135
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylcyclohexyl)thiourea
CID 8660201
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea
CID 11930350
[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium
CID 11920597
1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8614468
1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8614474
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 11919612
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-(diethylsulfamoyl)phenyl]thiourea
CID 7939340
1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea
CID 11914923
N-(2,3-dimethylcyclohexyl)-4-(dimethylsulfamoyl)benzamide
CID 17388431
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(dimethylsulfamoyl)benzamide
CID 26797148

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea (CID 11914394) is 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea is C[C@@H]1[C@H](C)CCC[C@H]1NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The InChIKey is QJYUYRKWNRGDRB-XJKCOSOUSA-N. The full InChI is InChI=1S/C17H27N3O2S2/c1-12-7-5-10-16(13(12)2)19-17(23)18-14-8-6-9-15(11-14)24(21,22)20(3)4/h6,8-9,11-13,16H,5,7,10H2,1-4H3,(H2,18,19,23)/t12-,13-,16-/m1/s1.
What are the key properties of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea has a molecular weight of 369.56 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 11914394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).