2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide

C15H21NOS — CID 107929587

IUPAC2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide
SMILESCc1ccc(OCC2CCCCC2)c(C(N)=S)c1
InChIInChI=1S/C15H21NOS/c1-11-7-8-14(13(9-11)15(16)18)17-10-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H2,16,18)
InChIKeyKCGCSSQONVUUIK-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.59
Rot. Bonds4

About 2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide

2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide (PubChem CID 107929587) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide
PubChem CID107929587
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide
SMILESCc1ccc(OCC2CCCCC2)c(C(N)=S)c1
InChIInChI=1S/C15H21NOS/c1-11-7-8-14(13(9-11)15(16)18)17-10-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H2,16,18)
InChIKeyKCGCSSQONVUUIK-UHFFFAOYSA-N
XLogP3.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(cyclohexylmethoxy)-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-(oxan-4-ylmethoxy)benzenecarbothioamide
CID 107929588
2-(cyclopentylmethoxy)-5-methylbenzenecarboximidamide
CID 107930853
2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 63520358
2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 66323053
[2-(cyclopentylmethoxy)-5-methylphenyl]methanol
CID 63325672
(1R)-1-[2-(cyclopentylmethoxy)-4-methylphenyl]ethanamine
CID 63650863
1-[2-(cyclopentylmethoxy)-4-methylphenyl]ethanone
CID 63650104
(1S)-1-[2-(cyclobutylmethoxy)-5-methylphenyl]ethanamine
CID 79007144
1-[2-(cyclobutylmethoxy)-5-methylphenyl]cyclohexan-1-amine
CID 117436613
2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide
CID 55056927
2-(cyclopentylmethoxy)-5-methylbenzonitrile
CID 107928225
4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide
CID 66322191

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide?
The IUPAC name of 2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide (CID 107929587) is 2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide is Cc1ccc(OCC2CCCCC2)c(C(N)=S)c1.
What is the InChIKey of 2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide?
The InChIKey is KCGCSSQONVUUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-11-7-8-14(13(9-11)15(16)18)17-10-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H2,16,18).
What are the key properties of 2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide?
2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide has a molecular weight of 263.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107929587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).