3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile

C9H10N2S — CID 123924961

IUPAC3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2c(c1N)CCCC2
InChIInChI=1S/C9H10N2S/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4,11H2
InChIKeyWBZXPOCHMPKGRX-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.08
Rot. Bonds

About 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile

3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile (PubChem CID 123924961) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
PubChem CID123924961
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2c(c1N)CCCC2
InChIInChI=1S/C9H10N2S/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4,11H2
InChIKeyWBZXPOCHMPKGRX-UHFFFAOYSA-N
XLogP2.08
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile
CID 78382
2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591762
2-Amino-4,4-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 79841256
2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591744
2-Amino-4,5,6,7-tetrahydro-6-propylbenzo[b]thiophene-3-carbonitrile
CID 2887397
2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 12342316
3-Amino-5-phenylthiophene-2,4-dicarbonitrile
CID 15688476
(4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 42579961
2-Amino-7-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 164878827
2-amino-4-fluoro-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 166533419
2-amino-4-fluoro-4-propyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 166533489
2-amino-4-ethyl-4-fluoro-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 166534073

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile (CID 123924961) is 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile is N#Cc1sc2c(c1N)CCCC2.
What is the InChIKey of 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?
The InChIKey is WBZXPOCHMPKGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4,11H2.
What are the key properties of 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?
3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile has a molecular weight of 178.26 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 123924961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).