4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile

C9H6N2S2 — CID 131033923

IUPAC4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile
SMILESN#Cc1ccc(N)c2cc(S)sc12
InChIInChI=1S/C9H6N2S2/c10-4-5-1-2-7(11)6-3-8(12)13-9(5)6/h1-3,12H,11H2
InChIKeySPUKIPFTRWFBJP-UHFFFAOYSA-N
MW206.30 g/mol
LogP2.64
Rot. Bonds

About 4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile

4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile (PubChem CID 131033923) has the molecular formula C9H6N2S2 and a molecular weight of 206.30 g/mol. Its IUPAC name is 4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile
PubChem CID131033923
Molecular FormulaC9H6N2S2
Molecular Weight206.30 g/mol
Exact Mass206.00
IUPAC Name4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile
SMILESN#Cc1ccc(N)c2cc(S)sc12
InChIInChI=1S/C9H6N2S2/c10-4-5-1-2-7(11)6-3-8(12)13-9(5)6/h1-3,12H,11H2
InChIKeySPUKIPFTRWFBJP-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-formyl-1-benzothiophene-7-carbonitrile
CID 130803481
4-amino-7-iodo-1-benzothiophene-2-thiol
CID 130951779
4-amino-2-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 130969907
4-amino-7-iodo-1-benzothiophene-2-carbonitrile
CID 131080405
3-amino-1-benzothiophene-4,7-dicarbonitrile
CID 130817005
6-aminopyrene-1-carbonitrile
CID 23131487
4-amino-2,1,3-benzothiadiazole-7-carbonitrile
CID 23395159
4-amino-3-methyl-1-benzothiophene-7-carbonitrile
CID 131119383
4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile
CID 130884910
4-amino-7-methoxynaphthalene-1-carbonitrile
CID 131535319
4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130792551
2-amino-4-(4-fluorophenyl)benzonitrile;ethane
CID 143899726

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile?
The IUPAC name of 4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile (CID 131033923) is 4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile is N#Cc1ccc(N)c2cc(S)sc12.
What is the InChIKey of 4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile?
The InChIKey is SPUKIPFTRWFBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S2/c10-4-5-1-2-7(11)6-3-8(12)13-9(5)6/h1-3,12H,11H2.
What are the key properties of 4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile?
4-amino-2-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 4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 131033923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).