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

C16H24N2S — CID 8616309

IUPAC1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESCc1cc(C)cc(NC(=S)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C16H24N2S/c1-11-8-12(2)10-14(9-11)17-16(19)18-15-7-5-4-6-13(15)3/h8-10,13,15H,4-7H2,1-3H3,(H2,17,18,19)/t13-,15-/m0/s1
InChIKeyJJKBVIHVRCSYOX-ZFWWWQNUSA-N
MW276.45 g/mol
LogP4.17
Rot. Bonds2

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

1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8616309) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
PubChem CID8616309
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESCc1cc(C)cc(NC(=S)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C16H24N2S/c1-11-8-12(2)10-14(9-11)17-16(19)18-15-7-5-4-6-13(15)3/h8-10,13,15H,4-7H2,1-3H3,(H2,17,18,19)/t13-,15-/m0/s1
InChIKeyJJKBVIHVRCSYOX-ZFWWWQNUSA-N
XLogP4.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.17
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-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8616302
1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea
CID 11914923
1-cyclooctyl-3-(3,5-dimethylphenyl)thiourea
CID 19650518
1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669123
1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 19652564
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
1-(2,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 4020555
1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8616277
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-methylsulfanylphenyl)thiourea
CID 8564855
1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8660196
1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8617074
1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669085

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea (CID 8616309) is 1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea is Cc1cc(C)cc(NC(=S)N[C@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is JJKBVIHVRCSYOX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H24N2S/c1-11-8-12(2)10-14(9-11)17-16(19)18-15-7-5-4-6-13(15)3/h8-10,13,15H,4-7H2,1-3H3,(H2,17,18,19)/t13-,15-/m0/s1.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 276.45 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8616309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).