5-amino-2-(thiophen-3-ylmethylamino)benzonitrile

C12H11N3S — CID 63248166

IUPAC5-amino-2-(thiophen-3-ylmethylamino)benzonitrile
SMILESN#Cc1cc(N)ccc1NCc1ccsc1
InChIInChI=1S/C12H11N3S/c13-6-10-5-11(14)1-2-12(10)15-7-9-3-4-16-8-9/h1-5,8,15H,7,14H2
InChIKeyGRWUJIJAVGORNJ-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.81
Rot. Bonds3

About 5-amino-2-(thiophen-3-ylmethylamino)benzonitrile

5-amino-2-(thiophen-3-ylmethylamino)benzonitrile (PubChem CID 63248166) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 5-amino-2-(thiophen-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(thiophen-3-ylmethylamino)benzonitrile
PubChem CID63248166
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name5-amino-2-(thiophen-3-ylmethylamino)benzonitrile
SMILESN#Cc1cc(N)ccc1NCc1ccsc1
InChIInChI=1S/C12H11N3S/c13-6-10-5-11(14)1-2-12(10)15-7-9-3-4-16-8-9/h1-5,8,15H,7,14H2
InChIKeyGRWUJIJAVGORNJ-UHFFFAOYSA-N
XLogP2.81
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.81
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

5-amino-2-(thiophen-3-ylmethylamino)benzamide
CID 63244338
5-amino-2-(2-hydroxyethylamino)benzonitrile
CID 15827829
5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile
CID 61295779
5-amino-2-(2,2-dimethylpropylamino)benzonitrile
CID 61296921
5-amino-2-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 61297301
5-amino-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 114127047
2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile
CID 63674317
5-amino-2-[(3-methyl-2-propan-2-ylbutyl)amino]benzonitrile
CID 102903567
5-amino-2-(2-methylsulfanylethylamino)benzonitrile
CID 63983327
2-(thiophen-3-ylmethylamino)pyridine-3-carbonitrile
CID 60965511
2,6-difluoro-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 63248075
methyl 3-(4-amino-2-cyanoanilino)propanoate
CID 61295014

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(thiophen-3-ylmethylamino)benzonitrile?
The IUPAC name of 5-amino-2-(thiophen-3-ylmethylamino)benzonitrile (CID 63248166) is 5-amino-2-(thiophen-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 5-amino-2-(thiophen-3-ylmethylamino)benzonitrile?
The canonical SMILES for 5-amino-2-(thiophen-3-ylmethylamino)benzonitrile is N#Cc1cc(N)ccc1NCc1ccsc1.
What is the InChIKey of 5-amino-2-(thiophen-3-ylmethylamino)benzonitrile?
The InChIKey is GRWUJIJAVGORNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c13-6-10-5-11(14)1-2-12(10)15-7-9-3-4-16-8-9/h1-5,8,15H,7,14H2.
What are the key properties of 5-amino-2-(thiophen-3-ylmethylamino)benzonitrile?
5-amino-2-(thiophen-3-ylmethylamino)benzonitrile has a molecular weight of 229.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(thiophen-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 63248166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).