2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile

C12H9BrClN3S — CID 106595398

IUPAC2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile
SMILESCC(Nc1nc(Cl)c(C#N)s1)c1ccc(Br)cc1
InChIInChI=1S/C12H9BrClN3S/c1-7(8-2-4-9(13)5-3-8)16-12-17-11(14)10(6-15)18-12/h2-5,7H,1H3,(H,16,17)
InChIKeyFCUIBPJHCQNJBW-UHFFFAOYSA-N
MW342.65 g/mol
LogP4.60
Rot. Bonds3

About 2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile

2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile (PubChem CID 106595398) has the molecular formula C12H9BrClN3S and a molecular weight of 342.65 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile
PubChem CID106595398
Molecular FormulaC12H9BrClN3S
Molecular Weight342.65 g/mol
Exact Mass340.94
IUPAC Name2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile
SMILESCC(Nc1nc(Cl)c(C#N)s1)c1ccc(Br)cc1
InChIInChI=1S/C12H9BrClN3S/c1-7(8-2-4-9(13)5-3-8)16-12-17-11(14)10(6-15)18-12/h2-5,7H,1H3,(H,16,17)
InChIKeyFCUIBPJHCQNJBW-UHFFFAOYSA-N
XLogP4.60
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(1-pyridin-4-ylethylamino)-1,3-thiazole-5-carbonitrile
CID 106595169
4-chloro-2-[1-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carbonitrile
CID 106595609
5-bromo-N-[1-(4-bromophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64625308
N-[1-(4-bromophenyl)ethyl]-6-chloro-1,3-benzothiazol-2-amine
CID 79524862
2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile
CID 106596046
N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 60658936
4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile
CID 7100783
4-chloro-2-(1-thiophen-2-ylpropylamino)-1,3-thiazole-5-carbonitrile
CID 106595404
2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide
CID 107257888
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
CID 43348025
4-chloro-2-[1-(1,3-thiazol-2-yl)propylamino]-1,3-thiazole-5-carbonitrile
CID 106595608
3-[1-(4-bromophenyl)ethylamino]pyrazine-2-carbonitrile
CID 62673239

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile (CID 106595398) is 2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile is CC(Nc1nc(Cl)c(C#N)s1)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile?
The InChIKey is FCUIBPJHCQNJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3S/c1-7(8-2-4-9(13)5-3-8)16-12-17-11(14)10(6-15)18-12/h2-5,7H,1H3,(H,16,17).
What are the key properties of 2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile?
2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile has a molecular weight of 342.65 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)ethylamino]-4-chloro-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106595398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).