3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride

C19H19Cl3N2S — CID 15945176

IUPAC3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride
SMILESCCCC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1ccccc1.[Cl-]
InChIInChI=1S/C19H18Cl2N2S.ClH/c1-2-3-11-23-18(16-10-9-14(20)12-17(16)21)13-24-19(23)22-15-7-5-4-6-8-15;/h4-10,12-13H,2-3,11H2,1H3;1H
InChIKeyKZGGFAROZCZRIN-UHFFFAOYSA-N
MW413.80 g/mol
LogP3.56
Rot. Bonds6

About 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride

3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride (PubChem CID 15945176) has the molecular formula C19H19Cl3N2S and a molecular weight of 413.80 g/mol. Its IUPAC name is 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride.

Molecular Properties

Compound Name3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride
PubChem CID15945176
Molecular FormulaC19H19Cl3N2S
Molecular Weight413.80 g/mol
Exact Mass412.03
IUPAC Name3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride
SMILESCCCC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1ccccc1.[Cl-]
InChIInChI=1S/C19H18Cl2N2S.ClH/c1-2-3-11-23-18(16-10-9-14(20)12-17(16)21)13-24-19(23)22-15-7-5-4-6-8-15;/h4-10,12-13H,2-3,11H2,1H3;1H
InChIKeyKZGGFAROZCZRIN-UHFFFAOYSA-N
XLogP3.56
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.80
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-((4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl)amino)phenyl)acetamide
CID 1508365
N1-(4-(4-chlorophenyl)thiazol-2-yl)benzene-1,4-diamine
CID 672872
N-[4-(4-Chlorophenyl)-1,3-thiazol-2-YL]-N-phenylamine
CID 2806778
4-(4-Chlorophenyl)-N-2-propen-1-yl-2-thiazolamine
CID 2131650
N-aryl-4-aryl-1,3-thiazole-2-amine, 29
CID 18522047
N-aryl-4-aryl-1,3-thiazole-2-amine, 31
CID 25101050
N-(5-chloro-2-methylphenyl)-4-(3-pyridinyl)-1,3-thiazol-2-amine
CID 2213802
N2-(3-pyridyl)-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 2725904
N2-(3-pyridyl)-4-(2-chlorophenyl)-1,3-thiazol-2-amine
CID 2740204
N-(3-chloro-4-methylphenyl)-4-(pyridin-3-yl)-1,3-thiazol-2-amine
CID 4542386
N-(4-(4-Chlorophenyl)-2-thiazolyl)-N'-phenylurea
CID 897193
1-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-4-phenylpiperazine
CID 1241189

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride?
The IUPAC name of 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride (CID 15945176) is 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride.
What is the SMILES notation for 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride?
The canonical SMILES for 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride is CCCC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1ccccc1.[Cl-].
What is the InChIKey of 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride?
The InChIKey is KZGGFAROZCZRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2S.ClH/c1-2-3-11-23-18(16-10-9-14(20)12-17(16)21)13-24-19(23)22-15-7-5-4-6-8-15;/h4-10,12-13H,2-3,11H2,1H3;1H.
What are the key properties of 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride?
3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride has a molecular weight of 413.80 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride is sourced from PubChem (CID 15945176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).