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

C17H26N2S — CID 11914923

IUPAC1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1
InChIInChI=1S/C17H26N2S/c1-11-8-12(2)10-15(9-11)18-17(20)19-16-7-5-6-13(3)14(16)4/h8-10,13-14,16H,5-7H2,1-4H3,(H2,18,19,20)/t13-,14-,16+/m0/s1
InChIKeyGWHZBIVDQCOLDI-OFQRWUPVSA-N
MW290.48 g/mol
LogP4.41
Rot. Bonds2

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

1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea (PubChem CID 11914923) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea
PubChem CID11914923
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1
InChIInChI=1S/C17H26N2S/c1-11-8-12(2)10-15(9-11)18-17(20)19-16-7-5-6-13(3)14(16)4/h8-10,13-14,16H,5-7H2,1-4H3,(H2,18,19,20)/t13-,14-,16+/m0/s1
InChIKeyGWHZBIVDQCOLDI-OFQRWUPVSA-N
XLogP4.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 11930864
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)thiourea
CID 11922926
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methylphenyl)thiourea
CID 8615929
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea
CID 11930350
1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11920775
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
1-cyclooctyl-3-(3,5-dimethylphenyl)thiourea
CID 19650518
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea
CID 7941565
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 11914394
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
CID 7943135

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea (CID 11914923) is 1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea is Cc1cc(C)cc(NC(=S)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1.
What is the InChIKey of 1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is GWHZBIVDQCOLDI-OFQRWUPVSA-N. The full InChI is InChI=1S/C17H26N2S/c1-11-8-12(2)10-15(9-11)18-17(20)19-16-7-5-6-13(3)14(16)4/h8-10,13-14,16H,5-7H2,1-4H3,(H2,18,19,20)/t13-,14-,16+/m0/s1.
What are the key properties of 1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea?
1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 290.48 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 11914923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).