4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile

C9H6N2S2 — CID 131191571

IUPAC4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(S)sc2cccc(N)c12
InChIInChI=1S/C9H6N2S2/c10-4-5-8-6(11)2-1-3-7(8)13-9(5)12/h1-3,12H,11H2
InChIKeyRGDHMWINNZWABR-UHFFFAOYSA-N
MW206.30 g/mol
LogP2.64
Rot. Bonds

About 4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile

4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile (PubChem CID 131191571) has the molecular formula C9H6N2S2 and a molecular weight of 206.30 g/mol. Its IUPAC name is 4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile
PubChem CID131191571
Molecular FormulaC9H6N2S2
Molecular Weight206.30 g/mol
Exact Mass206.00
IUPAC Name4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(S)sc2cccc(N)c12
InChIInChI=1S/C9H6N2S2/c10-4-5-8-6(11)2-1-3-7(8)13-9(5)12/h1-3,12H,11H2
InChIKeyRGDHMWINNZWABR-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

4-amino-2-sulfanyl-1-benzothiophen-3-ol
CID 130955599
4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile
CID 131554708
9-aminodibenzothiophene-1-carbonitrile
CID 146518080
(4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol
CID 130820936
2-amino-6-sulfanylbenzonitrile
CID 91873913
4-amino-3-methoxy-1-benzothiophene-2-carbonitrile
CID 130961149
2-hydroxy-1-benzothiophene-3,4-dicarbonitrile
CID 130816979
3-fluoro-4-sulfanyl-1-benzothiophene-2-carbonitrile
CID 130970976
3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 130898218
2-bromo-3-methyl-1-benzothiophene-4-carbonitrile
CID 130820883
2-iodo-3-methyl-1-benzothiophen-4-amine
CID 130788970
2-amino-6-methylbenzonitrile;ethane
CID 164904428

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile?
The IUPAC name of 4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile (CID 131191571) is 4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile is N#Cc1c(S)sc2cccc(N)c12.
What is the InChIKey of 4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile?
The InChIKey is RGDHMWINNZWABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S2/c10-4-5-8-6(11)2-1-3-7(8)13-9(5)12/h1-3,12H,11H2.
What are the key properties of 4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile?
4-amino-2-sulfanyl-1-benzothiophene-3-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 4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 131191571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).