3,6-diamino-1-benzothiophene-4-carbonitrile

C9H7N3S — CID 131169584

IUPAC3,6-diamino-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cc(N)cc2scc(N)c12
InChIInChI=1S/C9H7N3S/c10-3-5-1-6(11)2-8-9(5)7(12)4-13-8/h1-2,4H,11-12H2
InChIKeyPECXTRIPKLVKCZ-UHFFFAOYSA-N
MW189.24 g/mol
LogP1.94
Rot. Bonds

About 3,6-diamino-1-benzothiophene-4-carbonitrile

3,6-diamino-1-benzothiophene-4-carbonitrile (PubChem CID 131169584) has the molecular formula C9H7N3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 3,6-diamino-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-1-benzothiophene-4-carbonitrile
PubChem CID131169584
Molecular FormulaC9H7N3S
Molecular Weight189.24 g/mol
Exact Mass189.04
IUPAC Name3,6-diamino-1-benzothiophene-4-carbonitrile
SMILESN#Cc1cc(N)cc2scc(N)c12
InChIInChI=1S/C9H7N3S/c10-3-5-1-6(11)2-8-9(5)7(12)4-13-8/h1-2,4H,11-12H2
InChIKeyPECXTRIPKLVKCZ-UHFFFAOYSA-N
XLogP1.94
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,6-diamino-1-benzothiophene-4-carbonitrile 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

1-benzothiophene-3,4,6-triamine
CID 130971655
3-amino-1-benzothiophene-4,7-dicarbonitrile
CID 130817005
6-bromo-3-iodo-1-benzothiophene-4-carbonitrile
CID 130926418
4-aminothiophene-3-carbonitrile
CID 14618477
2-(3-amino-6-fluoro-1-benzothiophen-4-yl)acetonitrile
CID 130820910
6-chloro-3-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 131119270
5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130961310
3-amino-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130839642
3-amino-6-fluoro-1-benzothiophene-4-thiol
CID 130816478
5-amino-7-bromo-1-benzothiophene-3-carbonitrile
CID 131030863
4-amino-5-methyl-1-benzothiophene-3-carbonitrile
CID 130803327
6-amino-4-methyl-1-benzothiophen-3-ol
CID 130878558

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-1-benzothiophene-4-carbonitrile?
The IUPAC name of 3,6-diamino-1-benzothiophene-4-carbonitrile (CID 131169584) is 3,6-diamino-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 3,6-diamino-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 3,6-diamino-1-benzothiophene-4-carbonitrile is N#Cc1cc(N)cc2scc(N)c12.
What is the InChIKey of 3,6-diamino-1-benzothiophene-4-carbonitrile?
The InChIKey is PECXTRIPKLVKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S/c10-3-5-1-6(11)2-8-9(5)7(12)4-13-8/h1-2,4H,11-12H2.
What are the key properties of 3,6-diamino-1-benzothiophene-4-carbonitrile?
3,6-diamino-1-benzothiophene-4-carbonitrile has a molecular weight of 189.24 g/mol, XLogP of 1.94, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 131169584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).