2-methyl-3-oxo-3-phenylpropanethioamide

C10H11NOS — CID 91606051

IUPAC2-methyl-3-oxo-3-phenylpropanethioamide
SMILESCC(C(=O)c1ccccc1)C(N)=S
InChIInChI=1S/C10H11NOS/c1-7(10(11)13)9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H2,11,13)
InChIKeyVLVWIMUYSQLIBH-UHFFFAOYSA-N
MW193.27 g/mol
LogP1.79
Rot. Bonds3

About 2-methyl-3-oxo-3-phenylpropanethioamide

2-methyl-3-oxo-3-phenylpropanethioamide (PubChem CID 91606051) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-phenylpropanethioamide.

Molecular Properties

Compound Name2-methyl-3-oxo-3-phenylpropanethioamide
PubChem CID91606051
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name2-methyl-3-oxo-3-phenylpropanethioamide
SMILESCC(C(=O)c1ccccc1)C(N)=S
InChIInChI=1S/C10H11NOS/c1-7(10(11)13)9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H2,11,13)
InChIKeyVLVWIMUYSQLIBH-UHFFFAOYSA-N
XLogP1.79
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.79
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-methyl-3-oxo-3-phenylpropanoate
CID 23290395
N-hydroxy-2-methyl-3-oxo-3-phenylpropanamide
CID 3725961
methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
CID 174535402
1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione
CID 150157788
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate
CID 70173692
benzamide;2,3-dimethylbutane
CID 162214835
2-methyl-1,5-diphenylpentane-1,3,5-trione
CID 14303545
N-(3-amino-2-methyl-3-sulfanylidenepropyl)benzamide
CID 62668191
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
4-(1-oxo-1-phenylpropan-2-yl)benzamide
CID 102174990
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-phenylpropanethioamide?
The IUPAC name of 2-methyl-3-oxo-3-phenylpropanethioamide (CID 91606051) is 2-methyl-3-oxo-3-phenylpropanethioamide.
What is the SMILES notation for 2-methyl-3-oxo-3-phenylpropanethioamide?
The canonical SMILES for 2-methyl-3-oxo-3-phenylpropanethioamide is CC(C(=O)c1ccccc1)C(N)=S.
What is the InChIKey of 2-methyl-3-oxo-3-phenylpropanethioamide?
The InChIKey is VLVWIMUYSQLIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-7(10(11)13)9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H2,11,13).
What are the key properties of 2-methyl-3-oxo-3-phenylpropanethioamide?
2-methyl-3-oxo-3-phenylpropanethioamide has a molecular weight of 193.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-phenylpropanethioamide is sourced from PubChem (CID 91606051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).