2-(1-benzothiophen-5-ylamino)butanenitrile

C12H12N2S — CID 65475855

IUPAC2-(1-benzothiophen-5-ylamino)butanenitrile
SMILESCCC(C#N)Nc1ccc2sccc2c1
InChIInChI=1S/C12H12N2S/c1-2-10(8-13)14-11-3-4-12-9(7-11)5-6-15-12/h3-7,10,14H,2H2,1H3
InChIKeyXKFWQVHNGJDPKR-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.62
Rot. Bonds3

About 2-(1-benzothiophen-5-ylamino)butanenitrile

2-(1-benzothiophen-5-ylamino)butanenitrile (PubChem CID 65475855) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-ylamino)butanenitrile.

Molecular Properties

Compound Name2-(1-benzothiophen-5-ylamino)butanenitrile
PubChem CID65475855
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name2-(1-benzothiophen-5-ylamino)butanenitrile
SMILESCCC(C#N)Nc1ccc2sccc2c1
InChIInChI=1S/C12H12N2S/c1-2-10(8-13)14-11-3-4-12-9(7-11)5-6-15-12/h3-7,10,14H,2H2,1H3
InChIKeyXKFWQVHNGJDPKR-UHFFFAOYSA-N
XLogP3.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzothiophen-5-yl)-2-cyanobutanamide
CID 65473775
2-[1-(1-benzothiophen-5-ylamino)propyl]-4-bromophenol
CID 43687860
2-(4-fluoro-3-methylanilino)butanenitrile
CID 62811200
2-(1-benzothiophen-5-ylamino)-N-pentan-3-ylacetamide
CID 60751182
2-(1-benzothiophen-5-ylamino)propanoic acid
CID 65475467
ethyl 2-(1-benzothiophen-5-ylamino)pentanoate
CID 79040634
N-(1-phenylpentyl)-1-benzothiophen-5-amine
CID 43781957
N-(dithiophen-2-ylmethyl)-1-benzothiophen-5-amine
CID 43781971
N-hex-5-en-2-yl-1-benzothiophen-5-amine
CID 104655467
2-[4-(cyanomethyl)anilino]butanenitrile
CID 62303541
(2R)-1-(1-benzothiophen-5-ylamino)propan-2-ol
CID 106932216
N-[1-(2,4,5-trimethylphenyl)ethyl]-1-benzothiophen-5-amine
CID 43687640

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-ylamino)butanenitrile?
The IUPAC name of 2-(1-benzothiophen-5-ylamino)butanenitrile (CID 65475855) is 2-(1-benzothiophen-5-ylamino)butanenitrile.
What is the SMILES notation for 2-(1-benzothiophen-5-ylamino)butanenitrile?
The canonical SMILES for 2-(1-benzothiophen-5-ylamino)butanenitrile is CCC(C#N)Nc1ccc2sccc2c1.
What is the InChIKey of 2-(1-benzothiophen-5-ylamino)butanenitrile?
The InChIKey is XKFWQVHNGJDPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-2-10(8-13)14-11-3-4-12-9(7-11)5-6-15-12/h3-7,10,14H,2H2,1H3.
What are the key properties of 2-(1-benzothiophen-5-ylamino)butanenitrile?
2-(1-benzothiophen-5-ylamino)butanenitrile has a molecular weight of 216.31 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-5-ylamino)butanenitrile is sourced from PubChem (CID 65475855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).