6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile

C9H6N2S2 — CID 130826550

IUPAC6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile
SMILESN#Cc1c(N)cc(S)c2ccsc12
InChIInChI=1S/C9H6N2S2/c10-4-6-7(11)3-8(12)5-1-2-13-9(5)6/h1-3,12H,11H2
InChIKeyMHBZSSKUMRJXQN-UHFFFAOYSA-N
MW206.30 g/mol
LogP2.64
Rot. Bonds

About 6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile

6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile (PubChem CID 130826550) has the molecular formula C9H6N2S2 and a molecular weight of 206.30 g/mol. Its IUPAC name is 6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile
PubChem CID130826550
Molecular FormulaC9H6N2S2
Molecular Weight206.30 g/mol
Exact Mass206.00
IUPAC Name6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile
SMILESN#Cc1c(N)cc(S)c2ccsc12
InChIInChI=1S/C9H6N2S2/c10-4-6-7(11)3-8(12)5-1-2-13-9(5)6/h1-3,12H,11H2
InChIKeyMHBZSSKUMRJXQN-UHFFFAOYSA-N
XLogP2.64
TPSA49.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.30
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130866239
6-amino-7-chloro-1-benzothiophene-4-thiol
CID 130803456
4-amino-6-hydroxy-1-benzothiophene-7-carbonitrile
CID 130883199
7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile
CID 131080373
5-amino-7-hydroxy-1-benzothiophene-4-carbonitrile
CID 131080368
7-amino-5-sulfanyl-1-benzothiophen-4-ol
CID 130792503
5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile
CID 130805806
5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 131059874
7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
CID 131053969
6-amino-4-chloro-1-benzothiophene-5-carbonitrile
CID 130792174
5-amino-7-methylsulfanyl-1-benzothiophene-6-carbonitrile
CID 130805364
7-amino-5-bromo-1-benzothiophene-6-carbonitrile
CID 131053444

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile?
The IUPAC name of 6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile (CID 130826550) is 6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile is N#Cc1c(N)cc(S)c2ccsc12.
What is the InChIKey of 6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile?
The InChIKey is MHBZSSKUMRJXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S2/c10-4-6-7(11)3-8(12)5-1-2-13-9(5)6/h1-3,12H,11H2.
What are the key properties of 6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile?
6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile has a molecular weight of 206.30 g/mol, XLogP of 2.64, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-sulfanyl-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 130826550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).