3-phenylpropanethioamide

C9H11NS — CID 5150735

IUPAC3-phenylpropanethioamide
SMILESNC(=S)CCc1ccccc1
InChIInChI=1S/C9H11NS/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)
InChIKeyLDFXFTLANQXFQF-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.91
Rot. Bonds3

About 3-phenylpropanethioamide

3-phenylpropanethioamide (PubChem CID 5150735) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 3-phenylpropanethioamide.

Molecular Properties

Compound Name3-phenylpropanethioamide
PubChem CID5150735
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name3-phenylpropanethioamide
SMILESNC(=S)CCc1ccccc1
InChIInChI=1S/C9H11NS/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)
InChIKeyLDFXFTLANQXFQF-UHFFFAOYSA-N
XLogP1.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 51.91
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 3-phenylpropanethioamide?
The IUPAC name of 3-phenylpropanethioamide (CID 5150735) is 3-phenylpropanethioamide.
What is the SMILES notation for 3-phenylpropanethioamide?
The canonical SMILES for 3-phenylpropanethioamide is NC(=S)CCc1ccccc1.
What is the InChIKey of 3-phenylpropanethioamide?
The InChIKey is LDFXFTLANQXFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11).
What are the key properties of 3-phenylpropanethioamide?
3-phenylpropanethioamide has a molecular weight of 165.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropanethioamide is sourced from PubChem (CID 5150735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).