3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile

C13H14FN3S — CID 107858075

IUPAC3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCC(C)C1CSC(Nc2ccc(C#N)cc2F)=N1
InChIInChI=1S/C13H14FN3S/c1-8(2)12-7-18-13(17-12)16-11-4-3-9(6-15)5-10(11)14/h3-5,8,12H,7H2,1-2H3,(H,16,17)
InChIKeyVAWPKYMCFRNNDT-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.24
Rot. Bonds2

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

3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 107858075) has the molecular formula C13H14FN3S and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID107858075
Molecular FormulaC13H14FN3S
Molecular Weight263.34 g/mol
Exact Mass263.09
IUPAC Name3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCC(C)C1CSC(Nc2ccc(C#N)cc2F)=N1
InChIInChI=1S/C13H14FN3S/c1-8(2)12-7-18-13(17-12)16-11-4-3-9(6-15)5-10(11)14/h3-5,8,12H,7H2,1-2H3,(H,16,17)
InChIKeyVAWPKYMCFRNNDT-UHFFFAOYSA-N
XLogP3.24
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-N-(2-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79247207
(4S)-N-(4-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79246372
2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107857905
(4S)-N-(2,4-dichlorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79246788
4-methyl-3-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile
CID 106351686
N-(4-chloro-2-iodophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 107858227
(4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 114985894
N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 106351191
(4S)-N-(2,5-dimethylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79246370
(4S)-N-(2-bromo-5-chlorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 81275237
3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
CID 18316364
(4S)-4-propan-2-yl-N-(2-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 79246171

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile (CID 107858075) is 3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile is CC(C)C1CSC(Nc2ccc(C#N)cc2F)=N1.
What is the InChIKey of 3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is VAWPKYMCFRNNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S/c1-8(2)12-7-18-13(17-12)16-11-4-3-9(6-15)5-10(11)14/h3-5,8,12H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 263.34 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 107858075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).