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

C16H21N3S — CID 18316364

IUPAC3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
SMILESCCc1cc(C#N)ccc1NC1=NC(CC(C)C)CS1
InChIInChI=1S/C16H21N3S/c1-4-13-8-12(9-17)5-6-15(13)19-16-18-14(10-20-16)7-11(2)3/h5-6,8,11,14H,4,7,10H2,1-3H3,(H,18,19)
InChIKeyUXNKBUULDJBVFH-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.05
Rot. Bonds4

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

3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile (PubChem CID 18316364) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
PubChem CID18316364
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
SMILESCCc1cc(C#N)ccc1NC1=NC(CC(C)C)CS1
InChIInChI=1S/C16H21N3S/c1-4-13-8-12(9-17)5-6-15(13)19-16-18-14(10-20-16)7-11(2)3/h5-6,8,11,14H,4,7,10H2,1-3H3,(H,18,19)
InChIKeyUXNKBUULDJBVFH-UHFFFAOYSA-N
XLogP4.05
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-ethylphenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 81289937
3-chloro-5-methyl-4-[[(4S)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
CID 22951229
3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107858075
N-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 81274735
N-(2-methylphenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 61247555
N-(5-bromo-2,4-difluorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 102854296
N-(3,5-difluorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 61246080
N-(4-fluorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 61247548
4-(2-methylpropyl)-N-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 61245797
N-(3-fluorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 61245945
N-(2,3-dihydro-1H-inden-5-yl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 61245801
4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
CID 107154583

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile?
The IUPAC name of 3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile (CID 18316364) is 3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile?
The canonical SMILES for 3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile is CCc1cc(C#N)ccc1NC1=NC(CC(C)C)CS1.
What is the InChIKey of 3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile?
The InChIKey is UXNKBUULDJBVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-4-13-8-12(9-17)5-6-15(13)19-16-18-14(10-20-16)7-11(2)3/h5-6,8,11,14H,4,7,10H2,1-3H3,(H,18,19).
What are the key properties of 3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile?
3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile has a molecular weight of 287.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile is sourced from PubChem (CID 18316364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).