3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide

C15H21NOS — CID 166694250

IUPAC3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide
SMILESNC(=S)C1CCCC(COCc2ccccc2)C1
InChIInChI=1S/C15H21NOS/c16-15(18)14-8-4-7-13(9-14)11-17-10-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H2,16,18)
InChIKeyGMDUPMAHWJNDDG-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.30
Rot. Bonds5

About 3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide

3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide (PubChem CID 166694250) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide
PubChem CID166694250
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide
SMILESNC(=S)C1CCCC(COCc2ccccc2)C1
InChIInChI=1S/C15H21NOS/c16-15(18)14-8-4-7-13(9-14)11-17-10-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H2,16,18)
InChIKeyGMDUPMAHWJNDDG-UHFFFAOYSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.30
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-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
cis-(1R,3S)-3-(phenylmethoxymethyl)cyclopentan-1-amine
CID 86659751
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
trans-(1R,2R)-4-(phenylmethoxymethyl)cyclopentane-1,2-diamine
CID 57481680
1-(cyclobutylmethoxymethyl)-4-phenylmethoxybenzene
CID 125465491
5-(phenylmethoxymethyl)cyclooctan-1-one
CID 10900938
cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
CID 158241245
4-(phenylmethoxymethyl)oxepane
CID 151980287
(3-propan-2-yloxycyclobutyl)methoxymethylbenzene
CID 160749410
2-[3-(phenylmethoxymethyl)cyclobutyl]oxyethanamine
CID 166118396
benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate
CID 158241246
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide?
The IUPAC name of 3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide (CID 166694250) is 3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide.
What is the SMILES notation for 3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide?
The canonical SMILES for 3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide is NC(=S)C1CCCC(COCc2ccccc2)C1.
What is the InChIKey of 3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide?
The InChIKey is GMDUPMAHWJNDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c16-15(18)14-8-4-7-13(9-14)11-17-10-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H2,16,18).
What are the key properties of 3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide?
3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide has a molecular weight of 263.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide is sourced from PubChem (CID 166694250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).