4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide

C16H23NOS — CID 114482260

IUPAC4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1COCC1CCCCC1
InChIInChI=1S/C16H23NOS/c1-12-9-14(16(17)19)7-8-15(12)11-18-10-13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3,(H2,17,19)
InChIKeyJVRRSRKXIGMOIM-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.73
Rot. Bonds5

About 4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide

4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide (PubChem CID 114482260) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide
PubChem CID114482260
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1COCC1CCCCC1
InChIInChI=1S/C16H23NOS/c1-12-9-14(16(17)19)7-8-15(12)11-18-10-13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3,(H2,17,19)
InChIKeyJVRRSRKXIGMOIM-UHFFFAOYSA-N
XLogP3.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide
CID 66321774
[4-(cyclohexylmethoxymethyl)-3-methylphenyl]methanamine
CID 114479387
3-methyl-4-(propoxymethyl)benzenecarbothioamide
CID 114482242
3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide
CID 62384281
4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482192
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
CID 106586961
4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide
CID 114482283
4-[3-(cyclohexylmethoxy)propoxy]benzenecarbothioamide
CID 62383372
4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482196
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarboximidamide
CID 66321784
4-(cyclohexylmethoxymethyl)-3-fluorobenzoic acid
CID 63075026
2-(cyclohexylmethoxy)pyridine-4-carbothioamide
CID 62384097

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide (CID 114482260) is 4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1COCC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide?
The InChIKey is JVRRSRKXIGMOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-12-9-14(16(17)19)7-8-15(12)11-18-10-13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3,(H2,17,19).
What are the key properties of 4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide?
4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide has a molecular weight of 277.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114482260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).