2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile

C12H12N4S — CID 115499504

IUPAC2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
SMILESN#Cc1cc(NCCc2cscn2)ccc1N
InChIInChI=1S/C12H12N4S/c13-6-9-5-10(1-2-12(9)14)15-4-3-11-7-17-8-16-11/h1-2,5,7-8,15H,3-4,14H2
InChIKeyBARFWWMYJVLDMW-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.25
Rot. Bonds4

About 2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile

2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile (PubChem CID 115499504) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
PubChem CID115499504
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
SMILESN#Cc1cc(NCCc2cscn2)ccc1N
InChIInChI=1S/C12H12N4S/c13-6-9-5-10(1-2-12(9)14)15-4-3-11-7-17-8-16-11/h1-2,5,7-8,15H,3-4,14H2
InChIKeyBARFWWMYJVLDMW-UHFFFAOYSA-N
XLogP2.25
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 115367543
2-ethoxy-4-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,4-diamine
CID 63829691
5-[2-(1,3-thiazol-4-yl)ethylamino]pyridine-2-carbonitrile
CID 79829755
5-amino-2-[2-(1,3-thiazol-4-yl)ethylamino]pyridine-3-carbonitrile
CID 63831128
2-amino-5-(2-aminoethylamino)benzonitrile
CID 115499405
2-amino-5-(2-hydroxyethylamino)benzonitrile
CID 15827831
2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 60721480
3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 107106915
2-amino-5-(3-phenylpropylamino)benzonitrile
CID 115499167
2-amino-5-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 115498963
2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide
CID 81276841
2-amino-5-(2-methylpropylamino)benzonitrile
CID 115498956

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile?
The IUPAC name of 2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile (CID 115499504) is 2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile is N#Cc1cc(NCCc2cscn2)ccc1N.
What is the InChIKey of 2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile?
The InChIKey is BARFWWMYJVLDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c13-6-9-5-10(1-2-12(9)14)15-4-3-11-7-17-8-16-11/h1-2,5,7-8,15H,3-4,14H2.
What are the key properties of 2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile?
2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile has a molecular weight of 244.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 115499504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).