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

C16H17NO2S — CID 107712493

IUPAC2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(Oc2ccccc2CCO)c1
InChIInChI=1S/C16H17NO2S/c1-11-6-7-13(16(17)20)15(10-11)19-14-5-3-2-4-12(14)8-9-18/h2-7,10,18H,8-9H2,1H3,(H2,17,20)
InChIKeyKSFGMBGXFXLIFY-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.96
Rot. Bonds5

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

2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzenecarbothioamide (PubChem CID 107712493) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzenecarbothioamide
PubChem CID107712493
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(Oc2ccccc2CCO)c1
InChIInChI=1S/C16H17NO2S/c1-11-6-7-13(16(17)20)15(10-11)19-14-5-3-2-4-12(14)8-9-18/h2-7,10,18H,8-9H2,1H3,(H2,17,20)
InChIKeyKSFGMBGXFXLIFY-UHFFFAOYSA-N
XLogP2.96
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.96
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

2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzamide
CID 107713704
2-(2-methoxyphenoxy)-4-methylbenzenecarbothioamide
CID 55057221
2-[2-(2-amino-4-methylphenoxy)phenyl]ethanol
CID 70462198
2-[2-[2-(aminomethyl)-4-methylphenoxy]phenyl]ethanol
CID 107926570
2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzonitrile
CID 107712429
4-methyl-2-(3-methylphenoxy)benzenecarbothioamide
CID 62301443
4-methyl-2-naphthalen-2-yloxybenzenecarbothioamide
CID 63519289
2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide
CID 55224434
2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide
CID 114216688
4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide
CID 81277565
4-chloro-2-(2-chloro-5-methylphenoxy)benzenecarbothioamide
CID 63520175
2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide
CID 107658141

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzenecarbothioamide?
The IUPAC name of 2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzenecarbothioamide (CID 107712493) is 2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)c(Oc2ccccc2CCO)c1.
What is the InChIKey of 2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzenecarbothioamide?
The InChIKey is KSFGMBGXFXLIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11-6-7-13(16(17)20)15(10-11)19-14-5-3-2-4-12(14)8-9-18/h2-7,10,18H,8-9H2,1H3,(H2,17,20).
What are the key properties of 2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzenecarbothioamide?
2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzenecarbothioamide has a molecular weight of 287.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 107712493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).