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

C11H10ClN3S — CID 107809173

IUPAC3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCC1CN=C(Nc2ccc(C#N)cc2Cl)S1
InChIInChI=1S/C11H10ClN3S/c1-7-6-14-11(16-7)15-10-3-2-8(5-13)4-9(10)12/h2-4,7H,6H2,1H3,(H,14,15)
InChIKeyOQLUEONNVMLNBB-UHFFFAOYSA-N
MW251.74 g/mol
LogP3.11
Rot. Bonds1

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

3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 107809173) has the molecular formula C11H10ClN3S and a molecular weight of 251.74 g/mol. Its IUPAC name is 3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID107809173
Molecular FormulaC11H10ClN3S
Molecular Weight251.74 g/mol
Exact Mass251.03
IUPAC Name3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCC1CN=C(Nc2ccc(C#N)cc2Cl)S1
InChIInChI=1S/C11H10ClN3S/c1-7-6-14-11(16-7)15-10-3-2-8(5-13)4-9(10)12/h2-4,7H,6H2,1H3,(H,14,15)
InChIKeyOQLUEONNVMLNBB-UHFFFAOYSA-N
XLogP3.11
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107791793
4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
CID 107154583
N-(4-chloro-2-methylphenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2865536
4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile
CID 106352353
N-(4-bromo-2,3-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 107791746
N-(5-chloro-2-methylphenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 43440055
3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 114001990
3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107791789
3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 106285807
N-(3,5-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 43385642
3-chloro-4-(3,5-dichloroanilino)benzonitrile
CID 63509890
3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile
CID 107154266

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile (CID 107809173) is 3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile is CC1CN=C(Nc2ccc(C#N)cc2Cl)S1.
What is the InChIKey of 3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is OQLUEONNVMLNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S/c1-7-6-14-11(16-7)15-10-3-2-8(5-13)4-9(10)12/h2-4,7H,6H2,1H3,(H,14,15).
What are the key properties of 3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 251.74 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 107809173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).