2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile

C13H12ClN3S — CID 104716465

IUPAC2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1N)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClN3S/c1-8(11-5-6-12(14)18-11)17-10-4-2-3-9(7-15)13(10)16/h2-6,8,17H,16H2,1H3
InChIKeyIAFJWKRTZOHHIS-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.03
Rot. Bonds3

About 2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile

2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile (PubChem CID 104716465) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
PubChem CID104716465
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1N)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClN3S/c1-8(11-5-6-12(14)18-11)17-10-4-2-3-9(7-15)13(10)16/h2-6,8,17H,16H2,1H3
InChIKeyIAFJWKRTZOHHIS-UHFFFAOYSA-N
XLogP4.03
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzamide
CID 113332730
3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
CID 54955056
2,3-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]aniline
CID 43439175
3-N-[1-(5-chlorothiophen-2-yl)ethyl]pyridine-2,3-diamine
CID 104540086
5-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]pyridine-3-carbonitrile
CID 54954353
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-methylsulfanylaniline
CID 43683406
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-propan-2-ylaniline
CID 43381990
2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827387
2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile
CID 104716504
1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-iodobenzene-1,4-diamine
CID 66093344
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline
CID 43438953
2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile
CID 113444785

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile?
The IUPAC name of 2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile (CID 104716465) is 2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile is CC(Nc1cccc(C#N)c1N)c1ccc(Cl)s1.
What is the InChIKey of 2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile?
The InChIKey is IAFJWKRTZOHHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-8(11-5-6-12(14)18-11)17-10-4-2-3-9(7-15)13(10)16/h2-6,8,17H,16H2,1H3.
What are the key properties of 2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile?
2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile has a molecular weight of 277.78 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 104716465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).