2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile

C13H10N2S — CID 614712

IUPAC2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile
SMILESN#Cc1c(N)sc2c1-c1ccccc1CC2
InChIInChI=1S/C13H10N2S/c14-7-10-12-9-4-2-1-3-8(9)5-6-11(12)16-13(10)15/h1-4H,5-6,15H2
InChIKeyKMUDCZOBMKTNNP-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.97
Rot. Bonds

About 2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile

2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile (PubChem CID 614712) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile.

Molecular Properties

Compound Name2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile
PubChem CID614712
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile
SMILESN#Cc1c(N)sc2c1-c1ccccc1CC2
InChIInChI=1S/C13H10N2S/c14-7-10-12-9-4-2-1-3-8(9)5-6-11(12)16-13(10)15/h1-4H,5-6,15H2
InChIKeyKMUDCZOBMKTNNP-UHFFFAOYSA-N
XLogP2.97
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile 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-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile?
The IUPAC name of 2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile (CID 614712) is 2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile.
What is the SMILES notation for 2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile?
The canonical SMILES for 2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile is N#Cc1c(N)sc2c1-c1ccccc1CC2.
What is the InChIKey of 2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile?
The InChIKey is KMUDCZOBMKTNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c14-7-10-12-9-4-2-1-3-8(9)5-6-11(12)16-13(10)15/h1-4H,5-6,15H2.
What are the key properties of 2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile?
2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile has a molecular weight of 226.30 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dihydrobenzo[e][1]benzothiole-1-carbonitrile is sourced from PubChem (CID 614712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).