4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide

C15H15NO2S — CID 81277565

IUPAC4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide
SMILESCc1cc(Oc2ccccc2CO)ccc1C(N)=S
InChIInChI=1S/C15H15NO2S/c1-10-8-12(6-7-13(10)15(16)19)18-14-5-3-2-4-11(14)9-17/h2-8,17H,9H2,1H3,(H2,16,19)
InChIKeyUDJYKEZRGJWFKZ-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.91
Rot. Bonds4

About 4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide

4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide (PubChem CID 81277565) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide
PubChem CID81277565
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide
SMILESCc1cc(Oc2ccccc2CO)ccc1C(N)=S
InChIInChI=1S/C15H15NO2S/c1-10-8-12(6-7-13(10)15(16)19)18-14-5-3-2-4-11(14)9-17/h2-8,17H,9H2,1H3,(H2,16,19)
InChIKeyUDJYKEZRGJWFKZ-UHFFFAOYSA-N
XLogP2.91
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(hydroxymethyl)phenoxy]-2-methylphenyl]methanol
CID 63653809
4-(2,4-difluorophenoxy)-2-methylbenzenecarbothioamide
CID 81277855
[4-(2-methoxyphenoxy)-2-methylphenyl]methanol
CID 62136414
4-[(2-chlorophenyl)methoxy]-2-methylbenzenecarbothioamide
CID 81277624
4-(4-ethoxyphenoxy)-2-methylbenzenecarbothioamide
CID 81277177
4-(2-fluoro-5-methylphenoxy)-2-methylbenzenecarbothioamide
CID 81277338
4-[2-(hydroxymethyl)phenoxy]benzamide
CID 28946171
2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide
CID 81278245
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085
2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzenecarbothioamide
CID 107712493
2-(hydroxymethyl)-4-[2-(hydroxymethyl)phenoxy]phenolate
CID 102341348
2-(3,4-dimethylphenoxy)-4-methylbenzenecarbothioamide
CID 62301441

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide (CID 81277565) is 4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide is Cc1cc(Oc2ccccc2CO)ccc1C(N)=S.
What is the InChIKey of 4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide?
The InChIKey is UDJYKEZRGJWFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-10-8-12(6-7-13(10)15(16)19)18-14-5-3-2-4-11(14)9-17/h2-8,17H,9H2,1H3,(H2,16,19).
What are the key properties of 4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide?
4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide has a molecular weight of 273.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81277565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).