3-(4-propylphenyl)propanethioamide

C12H17NS — CID 83921535

IUPAC3-(4-propylphenyl)propanethioamide
SMILESCCCc1ccc(CCC(N)=S)cc1
InChIInChI=1S/C12H17NS/c1-2-3-10-4-6-11(7-5-10)8-9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H2,13,14)
InChIKeyPLOQJMOUEIAZBA-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.86
Rot. Bonds5

About 3-(4-propylphenyl)propanethioamide

3-(4-propylphenyl)propanethioamide (PubChem CID 83921535) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 3-(4-propylphenyl)propanethioamide.

Molecular Properties

Compound Name3-(4-propylphenyl)propanethioamide
PubChem CID83921535
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name3-(4-propylphenyl)propanethioamide
SMILESCCCc1ccc(CCC(N)=S)cc1
InChIInChI=1S/C12H17NS/c1-2-3-10-4-6-11(7-5-10)8-9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H2,13,14)
InChIKeyPLOQJMOUEIAZBA-UHFFFAOYSA-N
XLogP2.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(4-propylphenyl)propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-propylphenyl)butanethioamide
CID 83921539
3-(4-tert-butylphenyl)propanethioamide
CID 82080145
3-(4-propan-2-yloxyphenyl)propanethioamide
CID 83932816
2-[(4-propylphenyl)sulfonylamino]ethanethioamide
CID 61127492
4-propylthiobenzaldehyde
CID 19091704
4-(4-tert-butylphenyl)butanethioamide
CID 83928746
2-methyl-1-(4-propylphenyl)prop-1-en-1-amine
CID 170745986
1-propyl-4-[(4-propylphenyl)methyl]benzene
CID 4064340
4-(5-propylthiophen-2-yl)butanethioamide
CID 83929537
1-propyl-4-[2-[2-(4-propylphenyl)ethoxy]ethyl]benzene
CID 167637922
1-[(E)-but-2-enyl]-4-propylbenzene
CID 12579285
acetamide;propylbenzene
CID 142238516

Frequently Asked Questions

What is the IUPAC name of 3-(4-propylphenyl)propanethioamide?
The IUPAC name of 3-(4-propylphenyl)propanethioamide (CID 83921535) is 3-(4-propylphenyl)propanethioamide.
What is the SMILES notation for 3-(4-propylphenyl)propanethioamide?
The canonical SMILES for 3-(4-propylphenyl)propanethioamide is CCCc1ccc(CCC(N)=S)cc1.
What is the InChIKey of 3-(4-propylphenyl)propanethioamide?
The InChIKey is PLOQJMOUEIAZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-2-3-10-4-6-11(7-5-10)8-9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H2,13,14).
What are the key properties of 3-(4-propylphenyl)propanethioamide?
3-(4-propylphenyl)propanethioamide has a molecular weight of 207.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylphenyl)propanethioamide is sourced from PubChem (CID 83921535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).