4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile

C11H8ClN3S — CID 168579564

IUPAC4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C11H8ClN3S/c12-11-15-7-10(16-11)6-14-9-3-1-8(5-13)2-4-9/h1-4,7,14H,6H2
InChIKeyHYLBOSRBKTUGFS-UHFFFAOYSA-N
MW249.73 g/mol
LogP3.28
Rot. Bonds3

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

4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile (PubChem CID 168579564) has the molecular formula C11H8ClN3S and a molecular weight of 249.73 g/mol. Its IUPAC name is 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
PubChem CID168579564
Molecular FormulaC11H8ClN3S
Molecular Weight249.73 g/mol
Exact Mass249.01
IUPAC Name4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C11H8ClN3S/c12-11-15-7-10(16-11)6-14-9-3-1-8(5-13)2-4-9/h1-4,7,14H,6H2
InChIKeyHYLBOSRBKTUGFS-UHFFFAOYSA-N
XLogP3.28
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-cyclopropyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 75440277
[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid
CID 168583966
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(difluoromethyl)aniline
CID 168580395
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline
CID 168583829
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142
1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 168581662
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 168579937
3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168584012
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline
CID 168582409
4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168583965

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile (CID 168579564) is 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile is N#Cc1ccc(NCc2cnc(Cl)s2)cc1.
What is the InChIKey of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile?
The InChIKey is HYLBOSRBKTUGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S/c12-11-15-7-10(16-11)6-14-9-3-1-8(5-13)2-4-9/h1-4,7,14H,6H2.
What are the key properties of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile?
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile has a molecular weight of 249.73 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 168579564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).