3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile

C16H13N3S — CID 89379237

IUPAC3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2csc3ccccc23)c(N)c1
InChIInChI=1S/C16H13N3S/c17-8-11-5-6-15(14(18)7-11)19-9-12-10-20-16-4-2-1-3-13(12)16/h1-7,10,19H,9,18H2
InChIKeyPKNMQRRZYBEMBA-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.97
Rot. Bonds3

About 3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile

3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile (PubChem CID 89379237) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile
PubChem CID89379237
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2csc3ccccc23)c(N)c1
InChIInChI=1S/C16H13N3S/c17-8-11-5-6-15(14(18)7-11)19-9-12-10-20-16-4-2-1-3-13(12)16/h1-7,10,19H,9,18H2
InChIKeyPKNMQRRZYBEMBA-UHFFFAOYSA-N
XLogP3.97
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Benzo[b]thiophen-7-yl)piperazine
CID 11988373
8-Piperazin-1-ylbenzo[e][1]benzothiole-4-carbonitrile
CID 155513300
4-[(2,3-Dimethyl-1-benzothiophen-7-yl)amino]benzonitrile
CID 44428620
3-[(2,3-Dimethyl-1-benzothiophen-7-yl)amino]benzonitrile
CID 45268697
2-[4-(Dimethylamino)phenyl]-1-benzothiophene-3-carbonitrile
CID 46228108
3-[3-(aminomethyl)-1-benzothiophen-2-yl]-N,N-dimethylaniline
CID 46228260
2-Anilino-3-cyanobenzo[b]thiophene
CID 139187856
8-(2-Methylpropylamino)benzo[e][1]benzothiole-4-carbonitrile
CID 155511359
2-[4-(Trifluoromethyl)anilino]-1-benzothiophene-3-carbonitrile
CID 166633285
N-hexyldibenzothiophen-2-amine
CID 168269134
N-ethyldibenzothiophen-2-amine
CID 168280163
2-(1-benzothiophen-3-yl)-N-benzylaniline
CID 139252445

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile?
The IUPAC name of 3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile (CID 89379237) is 3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile?
The canonical SMILES for 3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2csc3ccccc23)c(N)c1.
What is the InChIKey of 3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile?
The InChIKey is PKNMQRRZYBEMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c17-8-11-5-6-15(14(18)7-11)19-9-12-10-20-16-4-2-1-3-13(12)16/h1-7,10,19H,9,18H2.
What are the key properties of 3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile?
3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile has a molecular weight of 279.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 89379237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).