2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide

C16H23NOS — CID 64728595

IUPAC2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide
SMILESCC1CC(C)CC(OCc2ccccc2C(N)=S)C1
InChIInChI=1S/C16H23NOS/c1-11-7-12(2)9-14(8-11)18-10-13-5-3-4-6-15(13)16(17)19/h3-6,11-12,14H,7-10H2,1-2H3,(H2,17,19)
InChIKeyHAYSYGRKDCSXDV-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.66
Rot. Bonds4

About 2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide

2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide (PubChem CID 64728595) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide
PubChem CID64728595
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide
SMILESCC1CC(C)CC(OCc2ccccc2C(N)=S)C1
InChIInChI=1S/C16H23NOS/c1-11-7-12(2)9-14(8-11)18-10-13-5-3-4-6-15(13)16(17)19/h3-6,11-12,14H,7-10H2,1-2H3,(H2,17,19)
InChIKeyHAYSYGRKDCSXDV-UHFFFAOYSA-N
XLogP3.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.66
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

[2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid
CID 64729414
5-[(3,5-dimethylcyclohexyl)oxymethyl]-2-methoxybenzenecarbothioamide
CID 65344197
[3-[(3,5-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]methanamine
CID 107114159
3-[(3,5-dimethylcyclohexyl)oxymethyl]pyridin-2-amine
CID 64730438
2-(3-methylbutoxymethyl)benzenecarbothioamide
CID 24709954
2-(azetidin-3-yloxymethyl)benzamide
CID 63106815
3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107116172
3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide
CID 107115985
N-[[2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]methyl]propan-1-amine
CID 64728649
2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide
CID 107116175
2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide
CID 64744378
2-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarbothioamide
CID 61448079

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide?
The IUPAC name of 2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide (CID 64728595) is 2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide?
The canonical SMILES for 2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide is CC1CC(C)CC(OCc2ccccc2C(N)=S)C1.
What is the InChIKey of 2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide?
The InChIKey is HAYSYGRKDCSXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-11-7-12(2)9-14(8-11)18-10-13-5-3-4-6-15(13)16(17)19/h3-6,11-12,14H,7-10H2,1-2H3,(H2,17,19).
What are the key properties of 2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide?
2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide has a molecular weight of 277.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide is sourced from PubChem (CID 64728595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).