1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea

C18H29N3O2S2 — CID 7943135

IUPAC1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C18H29N3O2S2/c1-12-7-6-8-16(14(12)3)19-18(24)20-17-11-15(10-9-13(17)2)25(22,23)21(4)5/h9-12,14,16H,6-8H2,1-5H3,(H2,19,20,24)/t12-,14+,16+/m0/s1
InChIKeyHBPCLWDVOVVJRO-JGGQBBKZSA-N
MW383.58 g/mol
LogP3.36
Rot. Bonds4

About 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea

1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea (PubChem CID 7943135) has the molecular formula C18H29N3O2S2 and a molecular weight of 383.58 g/mol. Its IUPAC name is 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
PubChem CID7943135
Molecular FormulaC18H29N3O2S2
Molecular Weight383.58 g/mol
Exact Mass383.17
IUPAC Name1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C18H29N3O2S2/c1-12-7-6-8-16(14(12)3)19-18(24)20-17-11-15(10-9-13(17)2)25(22,23)21(4)5/h9-12,14,16H,6-8H2,1-5H3,(H2,19,20,24)/t12-,14+,16+/m0/s1
InChIKeyHBPCLWDVOVVJRO-JGGQBBKZSA-N
XLogP3.36
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 53.36
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-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 11914394
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methylphenyl)thiourea
CID 8615929
N-(2,3-dimethylcyclohexyl)-4-(dimethylsulfamoyl)benzamide
CID 17388431
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(dimethylsulfamoyl)benzamide
CID 26797148
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
1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620245
1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea
CID 11914923
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 11938444
3-amino-N,N-dimethyl-4-[(2-methylcyclopentyl)amino]benzenesulfonamide
CID 63277953
1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11920775
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
CID 8659762

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea?
The IUPAC name of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea (CID 7943135) is 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea.
What is the SMILES notation for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea?
The canonical SMILES for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N[C@@H]1CCC[C@H](C)[C@H]1C.
What is the InChIKey of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea?
The InChIKey is HBPCLWDVOVVJRO-JGGQBBKZSA-N. The full InChI is InChI=1S/C18H29N3O2S2/c1-12-7-6-8-16(14(12)3)19-18(24)20-17-11-15(10-9-13(17)2)25(22,23)21(4)5/h9-12,14,16H,6-8H2,1-5H3,(H2,19,20,24)/t12-,14+,16+/m0/s1.
What are the key properties of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea?
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea has a molecular weight of 383.58 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea is sourced from PubChem (CID 7943135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).