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

C14H16ClN3S — CID 107154583

IUPAC4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
SMILESCC(C)CC1CN=C(Nc2cc(C#N)ccc2Cl)S1
InChIInChI=1S/C14H16ClN3S/c1-9(2)5-11-8-17-14(19-11)18-13-6-10(7-16)3-4-12(13)15/h3-4,6,9,11H,5,8H2,1-2H3,(H,17,18)
InChIKeyZFJIEPBTUKNJHD-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.14
Rot. Bonds3

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

4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile (PubChem CID 107154583) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
PubChem CID107154583
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
SMILESCC(C)CC1CN=C(Nc2cc(C#N)ccc2Cl)S1
InChIInChI=1S/C14H16ClN3S/c1-9(2)5-11-8-17-14(19-11)18-13-6-10(7-16)3-4-12(13)15/h3-4,6,9,11H,5,8H2,1-2H3,(H,17,18)
InChIKeyZFJIEPBTUKNJHD-UHFFFAOYSA-N
XLogP4.14
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107153929
3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107809173
3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile
CID 107154266
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107153789
3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 114001990
2-[4-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]acetonitrile
CID 107154281
N-(5-bromo-2-chlorophenyl)-5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107154351
N-(2-ethoxyphenyl)-5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107153725
5-(2-methylpropyl)-N-(3,4,5-trifluorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107154331
3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107791793
3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 106285807
N-(6-bromonaphthalen-2-yl)-5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107154602

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile?
The IUPAC name of 4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile (CID 107154583) is 4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile?
The canonical SMILES for 4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile is CC(C)CC1CN=C(Nc2cc(C#N)ccc2Cl)S1.
What is the InChIKey of 4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile?
The InChIKey is ZFJIEPBTUKNJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-9(2)5-11-8-17-14(19-11)18-13-6-10(7-16)3-4-12(13)15/h3-4,6,9,11H,5,8H2,1-2H3,(H,17,18).
What are the key properties of 4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile?
4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile has a molecular weight of 293.82 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile is sourced from PubChem (CID 107154583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).