N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide

C12H14N2O2S — CID 112695469

IUPACN-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
SMILESCC(CO)SCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O2S/c1-9(7-15)17-8-12(16)14-11-4-2-3-10(5-11)6-13/h2-5,9,15H,7-8H2,1H3,(H,14,16)
InChIKeyRREYALZHHHQLFZ-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.61
Rot. Bonds5

About N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide

N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide (PubChem CID 112695469) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
PubChem CID112695469
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC NameN-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
SMILESCC(CO)SCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O2S/c1-9(7-15)17-8-12(16)14-11-4-2-3-10(5-11)6-13/h2-5,9,15H,7-8H2,1H3,(H,14,16)
InChIKeyRREYALZHHHQLFZ-UHFFFAOYSA-N
XLogP1.61
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethylphenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695322
N-(3-cyanophenyl)-3-(3-methylbutan-2-ylsulfanyl)propanamide
CID 103706215
N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 78773836
2-(4-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 734703
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023685
N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide
CID 108951873
2-[acetyl(propan-2-yl)amino]-N-(3-cyanophenyl)acetamide
CID 113158289
2-(4-amino-3-methylphenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 79126956
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
2-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 62646994
2-[3-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 23790391

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide (CID 112695469) is N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide is CC(CO)SCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide?
The InChIKey is RREYALZHHHQLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-9(7-15)17-8-12(16)14-11-4-2-3-10(5-11)6-13/h2-5,9,15H,7-8H2,1H3,(H,14,16).
What are the key properties of N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide?
N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide has a molecular weight of 250.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide is sourced from PubChem (CID 112695469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).