1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea

C17H26N2O2S — CID 8660196

IUPAC1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESCOc1cc(C)c(NC(=S)N[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C17H26N2O2S/c1-11-7-5-6-8-13(11)18-17(22)19-14-10-16(21-4)15(20-3)9-12(14)2/h9-11,13H,5-8H2,1-4H3,(H2,18,19,22)/t11-,13+/m0/s1
InChIKeyYDPZEFCFEPWWFT-WCQYABFASA-N
MW322.47 g/mol
LogP3.88
Rot. Bonds4

About 1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea

1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8660196) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
PubChem CID8660196
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESCOc1cc(C)c(NC(=S)N[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C17H26N2O2S/c1-11-7-5-6-8-13(11)18-17(22)19-14-10-16(21-4)15(20-3)9-12(14)2/h9-11,13H,5-8H2,1-4H3,(H2,18,19,22)/t11-,13+/m0/s1
InChIKeyYDPZEFCFEPWWFT-WCQYABFASA-N
XLogP3.88
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.88
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-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8787495
4,5-dimethoxy-2-methyl-N-(2-methylcyclopentyl)aniline
CID 65044277
N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide
CID 8660288
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
CID 8659762
(2S)-2-(4,5-dimethoxy-2-methylanilino)-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11924075
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,2R)-2-methylcyclohexyl]-3-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9122275
1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8617074
1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620245
1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8616277
1-(5-chloro-2-fluorophenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8677328

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea (CID 8660196) is 1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea is COc1cc(C)c(NC(=S)N[C@@H]2CCCC[C@@H]2C)cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is YDPZEFCFEPWWFT-WCQYABFASA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-11-7-5-6-8-13(11)18-17(22)19-14-10-16(21-4)15(20-3)9-12(14)2/h9-11,13H,5-8H2,1-4H3,(H2,18,19,22)/t11-,13+/m0/s1.
What are the key properties of 1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 322.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-methylphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8660196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).