1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

C17H27N3O2S2 — CID 8614474

IUPAC1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESCc1ccc(NC(=S)N[C@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C17H27N3O2S2/c1-12-7-5-6-8-15(12)19-17(23)18-14-10-9-13(2)16(11-14)24(21,22)20(3)4/h9-12,15H,5-8H2,1-4H3,(H2,18,19,23)/t12-,15-/m0/s1
InChIKeyHXBYADVZZXKSBC-WFASDCNBSA-N
MW369.56 g/mol
LogP3.11
Rot. Bonds4

About 1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8614474) has the molecular formula C17H27N3O2S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
PubChem CID8614474
Molecular FormulaC17H27N3O2S2
Molecular Weight369.56 g/mol
Exact Mass369.15
IUPAC Name1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESCc1ccc(NC(=S)N[C@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C17H27N3O2S2/c1-12-7-5-6-8-15(12)19-17(23)18-14-10-9-13(2)16(11-14)24(21,22)20(3)4/h9-12,15H,5-8H2,1-4H3,(H2,18,19,23)/t12-,15-/m0/s1
InChIKeyHXBYADVZZXKSBC-WFASDCNBSA-N
XLogP3.11
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 ≤ 53.11
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-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8614468
1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea
CID 5217438
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 11914394
2-[(2-tert-butylcyclohexyl)amino]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 56542928
1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669123
1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 19652564
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
CID 7943135
2-(cycloheptylamino)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 4790618
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,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea
CID 18557302
1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 8615405

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (CID 8614474) is 1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is Cc1ccc(NC(=S)N[C@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is HXBYADVZZXKSBC-WFASDCNBSA-N. The full InChI is InChI=1S/C17H27N3O2S2/c1-12-7-5-6-8-15(12)19-17(23)18-14-10-9-13(2)16(11-14)24(21,22)20(3)4/h9-12,15H,5-8H2,1-4H3,(H2,18,19,23)/t12-,15-/m0/s1.
What are the key properties of 1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 369.56 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8614474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).