3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile

C12H9N3S — CID 169484130

IUPAC3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(-c2csc(N)n2)cc1
InChIInChI=1S/C12H9N3S/c13-7-1-2-9-3-5-10(6-4-9)11-8-16-12(14)15-11/h1-6,8H,(H2,14,15)
InChIKeyBNMGCMUPRDDUJA-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.93
Rot. Bonds2

About 3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile

3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile (PubChem CID 169484130) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile
PubChem CID169484130
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(-c2csc(N)n2)cc1
InChIInChI=1S/C12H9N3S/c13-7-1-2-9-3-5-10(6-4-9)11-8-16-12(14)15-11/h1-6,8H,(H2,14,15)
InChIKeyBNMGCMUPRDDUJA-UHFFFAOYSA-N
XLogP2.93
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 28865342
(E)-N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 28865321
4-[4-(4-bromophenyl)phenyl]-1,3-thiazol-2-amine
CID 2756846
3-(4-iodophenyl)prop-2-enenitrile
CID 67242782
ethane;4-phenyl-1,3-thiazol-2-amine
CID 91233366
4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine
CID 18526481
4-(2-amino-1,3-thiazol-4-yl)-N'-hydroxybenzenecarboximidamide
CID 16773762
4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901779
4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid
CID 88812082
4-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-thiazole
CID 162721186
4-(4-ethylsulfanylphenyl)-1,3-thiazol-2-amine
CID 3762953
4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrochloride
CID 2870539

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile (CID 169484130) is 3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile is N#CC=Cc1ccc(-c2csc(N)n2)cc1.
What is the InChIKey of 3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile?
The InChIKey is BNMGCMUPRDDUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c13-7-1-2-9-3-5-10(6-4-9)11-8-16-12(14)15-11/h1-6,8H,(H2,14,15).
What are the key properties of 3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile?
3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile has a molecular weight of 227.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 169484130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).