4-chloro-1-benzothiophene-6,7-diamine

C8H7ClN2S — CID 131191037

IUPAC4-chloro-1-benzothiophene-6,7-diamine
SMILESNc1cc(Cl)c2ccsc2c1N
InChIInChI=1S/C8H7ClN2S/c9-5-3-6(10)7(11)8-4(5)1-2-12-8/h1-3H,10-11H2
InChIKeyQJSOBLAXHIONHE-UHFFFAOYSA-N
MW198.68 g/mol
LogP2.72
Rot. Bonds

About 4-chloro-1-benzothiophene-6,7-diamine

4-chloro-1-benzothiophene-6,7-diamine (PubChem CID 131191037) has the molecular formula C8H7ClN2S and a molecular weight of 198.68 g/mol. Its IUPAC name is 4-chloro-1-benzothiophene-6,7-diamine.

Molecular Properties

Compound Name4-chloro-1-benzothiophene-6,7-diamine
PubChem CID131191037
Molecular FormulaC8H7ClN2S
Molecular Weight198.68 g/mol
Exact Mass198.00
IUPAC Name4-chloro-1-benzothiophene-6,7-diamine
SMILESNc1cc(Cl)c2ccsc2c1N
InChIInChI=1S/C8H7ClN2S/c9-5-3-6(10)7(11)8-4(5)1-2-12-8/h1-3H,10-11H2
InChIKeyQJSOBLAXHIONHE-UHFFFAOYSA-N
XLogP2.72
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.68
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-1-benzothiophen-7-amine
CID 131198058
5-chloro-4-methoxy-1-benzothiophen-7-amine
CID 130823667
4-(difluoromethyl)-1-benzothiophene-6,7-diamine
CID 130884046
7-amino-6-chloro-1-benzothiophene-4-carboxylic acid
CID 130865309
7-bromo-4-chloro-1-benzothiophen-5-amine
CID 130961119
6-amino-7-chloro-1-benzothiophene-4-thiol
CID 130803456
4,7-dichloro-6-(difluoromethyl)-1-benzothiophene
CID 130785826
7-bromo-4-chloro-6-methylsulfanyl-1-benzothiophene
CID 130970948
4-chloro-5-(difluoromethyl)-1-benzothiophen-7-amine
CID 130926303
4-chloro-7-methoxy-1-benzothiophen-5-amine
CID 131060040
7-fluoro-4-methyl-1-benzothiophen-5-amine
CID 131029208
5-chloro-7-methyl-1-benzothiophen-6-amine
CID 130969770

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-benzothiophene-6,7-diamine?
The IUPAC name of 4-chloro-1-benzothiophene-6,7-diamine (CID 131191037) is 4-chloro-1-benzothiophene-6,7-diamine.
What is the SMILES notation for 4-chloro-1-benzothiophene-6,7-diamine?
The canonical SMILES for 4-chloro-1-benzothiophene-6,7-diamine is Nc1cc(Cl)c2ccsc2c1N.
What is the InChIKey of 4-chloro-1-benzothiophene-6,7-diamine?
The InChIKey is QJSOBLAXHIONHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2S/c9-5-3-6(10)7(11)8-4(5)1-2-12-8/h1-3H,10-11H2.
What are the key properties of 4-chloro-1-benzothiophene-6,7-diamine?
4-chloro-1-benzothiophene-6,7-diamine has a molecular weight of 198.68 g/mol, XLogP of 2.72, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-benzothiophene-6,7-diamine is sourced from PubChem (CID 131191037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).