2,5-diamino-1-benzothiophene-6-carbonitrile

C9H7N3S — CID 130839073

IUPAC2,5-diamino-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc2sc(N)cc2cc1N
InChIInChI=1S/C9H7N3S/c10-4-6-2-8-5(1-7(6)11)3-9(12)13-8/h1-3H,11-12H2
InChIKeyIAHNLOTUBALSPA-UHFFFAOYSA-N
MW189.24 g/mol
LogP1.94
Rot. Bonds

About 2,5-diamino-1-benzothiophene-6-carbonitrile

2,5-diamino-1-benzothiophene-6-carbonitrile (PubChem CID 130839073) has the molecular formula C9H7N3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2,5-diamino-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name2,5-diamino-1-benzothiophene-6-carbonitrile
PubChem CID130839073
Molecular FormulaC9H7N3S
Molecular Weight189.24 g/mol
Exact Mass189.04
IUPAC Name2,5-diamino-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc2sc(N)cc2cc1N
InChIInChI=1S/C9H7N3S/c10-4-6-2-8-5(1-7(6)11)3-9(12)13-8/h1-3H,11-12H2
InChIKeyIAHNLOTUBALSPA-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'}

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Related Compounds

5-amino-2-chloro-1-benzothiophene-6-carbonitrile
CID 131033920
6-amino-2-methoxy-1-benzothiophene-5-carbonitrile
CID 131033940
2-amino-1-benzothiophene-6-carbonitrile
CID 46908319
2-amino-6-methyl-1-benzothiophene-4-carbonitrile
CID 131091561
6-(chloromethyl)-1-benzothiophene-2,5-diamine
CID 130788528
2-hydroxy-1-benzothiophene-5,6-dicarbonitrile
CID 130816987
5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130961310
2,5-dihydroxy-1-benzothiophene-6-carbonitrile
CID 130961153
2-amino-4,5-diethylbenzonitrile
CID 91354331
1-benzothiophene-2,5-diamine
CID 89101949
1-benzothiophen-2-amine;hydrochloride
CID 66906726
2,5-diamino-4-chlorobenzonitrile
CID 171016548

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-1-benzothiophene-6-carbonitrile?
The IUPAC name of 2,5-diamino-1-benzothiophene-6-carbonitrile (CID 130839073) is 2,5-diamino-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 2,5-diamino-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 2,5-diamino-1-benzothiophene-6-carbonitrile is N#Cc1cc2sc(N)cc2cc1N.
What is the InChIKey of 2,5-diamino-1-benzothiophene-6-carbonitrile?
The InChIKey is IAHNLOTUBALSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S/c10-4-6-2-8-5(1-7(6)11)3-9(12)13-8/h1-3H,11-12H2.
What are the key properties of 2,5-diamino-1-benzothiophene-6-carbonitrile?
2,5-diamino-1-benzothiophene-6-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 2,5-diamino-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130839073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).