2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile

C17H18N2S — CID 63054084

IUPAC2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile
SMILESN#CC(CCSc1ccc2ccccc2c1)NC1CC1
InChIInChI=1S/C17H18N2S/c18-12-16(19-15-6-7-15)9-10-20-17-8-5-13-3-1-2-4-14(13)11-17/h1-5,8,11,15-16,19H,6-7,9-10H2
InChIKeyBVIGMZZJMGSPPQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.97
Rot. Bonds6

About 2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile

2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile (PubChem CID 63054084) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile
PubChem CID63054084
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile
SMILESN#CC(CCSc1ccc2ccccc2c1)NC1CC1
InChIInChI=1S/C17H18N2S/c18-12-16(19-15-6-7-15)9-10-20-17-8-5-13-3-1-2-4-14(13)11-17/h1-5,8,11,15-16,19H,6-7,9-10H2
InChIKeyBVIGMZZJMGSPPQ-UHFFFAOYSA-N
XLogP3.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile 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 2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile (CID 63054084) is 2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile is N#CC(CCSc1ccc2ccccc2c1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile?
The InChIKey is BVIGMZZJMGSPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c18-12-16(19-15-6-7-15)9-10-20-17-8-5-13-3-1-2-4-14(13)11-17/h1-5,8,11,15-16,19H,6-7,9-10H2.
What are the key properties of 2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile?
2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile has a molecular weight of 282.41 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile is sourced from PubChem (CID 63054084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).