2-methyl-2-phenylpropanethioamide

C10H13NS — CID 59837413

IUPAC2-methyl-2-phenylpropanethioamide
SMILESCC(C)(C(N)=S)c1ccccc1
InChIInChI=1S/C10H13NS/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,11,12)
InChIKeyVLQJIACSHPWLGU-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.25
Rot. Bonds2

About 2-methyl-2-phenylpropanethioamide

2-methyl-2-phenylpropanethioamide (PubChem CID 59837413) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 2-methyl-2-phenylpropanethioamide.

Molecular Properties

Compound Name2-methyl-2-phenylpropanethioamide
PubChem CID59837413
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name2-methyl-2-phenylpropanethioamide
SMILESCC(C)(C(N)=S)c1ccccc1
InChIInChI=1S/C10H13NS/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,11,12)
InChIKeyVLQJIACSHPWLGU-UHFFFAOYSA-N
XLogP2.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenylpropanethioamide?
The IUPAC name of 2-methyl-2-phenylpropanethioamide (CID 59837413) is 2-methyl-2-phenylpropanethioamide.
What is the SMILES notation for 2-methyl-2-phenylpropanethioamide?
The canonical SMILES for 2-methyl-2-phenylpropanethioamide is CC(C)(C(N)=S)c1ccccc1.
What is the InChIKey of 2-methyl-2-phenylpropanethioamide?
The InChIKey is VLQJIACSHPWLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,11,12).
What are the key properties of 2-methyl-2-phenylpropanethioamide?
2-methyl-2-phenylpropanethioamide has a molecular weight of 179.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenylpropanethioamide is sourced from PubChem (CID 59837413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).