2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide

C16H23NOS — CID 107929610

IUPAC2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide
SMILESCc1ccc(OC2CCC(C)C(C)C2)c(C(N)=S)c1
InChIInChI=1S/C16H23NOS/c1-10-4-7-15(14(8-10)16(17)19)18-13-6-5-11(2)12(3)9-13/h4,7-8,11-13H,5-6,9H2,1-3H3,(H2,17,19)
InChIKeyIWQLQWRWDAIHGY-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.83
Rot. Bonds3

About 2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide

2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide (PubChem CID 107929610) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide
PubChem CID107929610
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide
SMILESCc1ccc(OC2CCC(C)C(C)C2)c(C(N)=S)c1
InChIInChI=1S/C16H23NOS/c1-10-4-7-15(14(8-10)16(17)19)18-13-6-5-11(2)12(3)9-13/h4,7-8,11-13H,5-6,9H2,1-3H3,(H2,17,19)
InChIKeyIWQLQWRWDAIHGY-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
CID 107929541
2-(3,4-dimethylcyclohexyl)oxy-6-methylpyridine-3-carbothioamide
CID 64746141
(1R)-1-[2-(3,4-dimethylcyclohexyl)oxy-4-methylphenyl]ethanol
CID 64738581
5-methyl-2-(4-methylcyclohexyl)oxybenzenecarboximidamide
CID 114017325
2-(3-methoxycyclohexyl)oxy-5-methylbenzenecarboximidamide
CID 107930837
5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide
CID 107929277
4-amino-2-(3,4-dimethylcyclohexyl)oxy-N-methylbenzamide
CID 64746879
2-amino-3-(3,4-dimethylcyclohexyl)oxybenzamide
CID 113333363
5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 107928901
2-(4-chlorobut-1-ynyl)-1-(3,4-dimethylcyclohexyl)oxy-4-methylbenzene
CID 64739060
2-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64745909
2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide
CID 107929587

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide?
The IUPAC name of 2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide (CID 107929610) is 2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide is Cc1ccc(OC2CCC(C)C(C)C2)c(C(N)=S)c1.
What is the InChIKey of 2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide?
The InChIKey is IWQLQWRWDAIHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-10-4-7-15(14(8-10)16(17)19)18-13-6-5-11(2)12(3)9-13/h4,7-8,11-13H,5-6,9H2,1-3H3,(H2,17,19).
What are the key properties of 2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide?
2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide has a molecular weight of 277.43 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107929610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).