3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile

C13H16N2S — CID 122156961

IUPAC3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile
SMILESC=CCNc1ccccc1SC(C)CC#N
InChIInChI=1S/C13H16N2S/c1-3-10-15-12-6-4-5-7-13(12)16-11(2)8-9-14/h3-7,11,15H,1,8,10H2,2H3
InChIKeyHRMKCNPOGNKITC-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.68
Rot. Bonds6

About 3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile

3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile (PubChem CID 122156961) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile.

Molecular Properties

Compound Name3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile
PubChem CID122156961
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile
SMILESC=CCNc1ccccc1SC(C)CC#N
InChIInChI=1S/C13H16N2S/c1-3-10-15-12-6-4-5-7-13(12)16-11(2)8-9-14/h3-7,11,15H,1,8,10H2,2H3
InChIKeyHRMKCNPOGNKITC-UHFFFAOYSA-N
XLogP3.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile?
The IUPAC name of 3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile (CID 122156961) is 3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile.
What is the SMILES notation for 3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile?
The canonical SMILES for 3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile is C=CCNc1ccccc1SC(C)CC#N.
What is the InChIKey of 3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile?
The InChIKey is HRMKCNPOGNKITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-3-10-15-12-6-4-5-7-13(12)16-11(2)8-9-14/h3-7,11,15H,1,8,10H2,2H3.
What are the key properties of 3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile?
3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile has a molecular weight of 232.35 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(prop-2-enylamino)phenyl]sulfanylbutanenitrile is sourced from PubChem (CID 122156961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).