5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine

C18H19ClN3S+ — CID 144794166

IUPAC5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(-c2cc[n+](C)cc2-c2ccccc2Cl)s1
InChIInChI=1S/C18H18ClN3S/c1-3-9-20-18-21-11-17(23-18)14-8-10-22(2)12-15(14)13-6-4-5-7-16(13)19/h4-8,10-12H,3,9H2,1-2H3/p+1
InChIKeyNOYJYMCPIFBBTA-UHFFFAOYSA-O
MW344.89 g/mol
LogP4.78
Rot. Bonds5

About 5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine

5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine (PubChem CID 144794166) has the molecular formula C18H19ClN3S+ and a molecular weight of 344.89 g/mol. Its IUPAC name is 5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine
PubChem CID144794166
Molecular FormulaC18H19ClN3S+
Molecular Weight344.89 g/mol
Exact Mass344.10
IUPAC Name5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(-c2cc[n+](C)cc2-c2ccccc2Cl)s1
InChIInChI=1S/C18H18ClN3S/c1-3-9-20-18-21-11-17(23-18)14-8-10-22(2)12-15(14)13-6-4-5-7-16(13)19/h4-8,10-12H,3,9H2,1-2H3/p+1
InChIKeyNOYJYMCPIFBBTA-UHFFFAOYSA-O
XLogP4.78
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-chlorophenyl)-N-ethyl-1,3-thiazol-2-amine
CID 116811958
5-(2-ethoxyphenyl)-N-propyl-1,3-thiazol-2-amine
CID 116812124
N-propyl-5-quinolin-4-yl-1,3-thiazol-2-amine
CID 116812140
5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-N-propyl-1,3-thiazol-2-amine;ethane;5-[2-(2-ethenylphenyl)-3-pyridinyl]-N-propyl-1,3-thiazol-2-amine
CID 144794189
5-[(2-chlorophenyl)sulfanylmethyl]-N-propyl-1,3-thiazol-2-amine
CID 79775075
5-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2-ethenyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-N-propyl-1,3-thiazol-3-ium-2-amine
CID 123596511
5-(2-bromophenyl)-N-ethyl-1,3-thiazol-2-amine
CID 116812031
5-(3-methylphenyl)-N-propyl-1,3-thiazol-2-amine
CID 116812125
5-(5-bromo-2-fluorophenyl)-N-propyl-1,3-thiazol-2-amine
CID 116812191
(E)-4-(2-chlorophenyl)but-3-enal;5-methyl-N-propyl-1,3-thiazol-2-amine
CID 143274209
5-(2-chlorophenyl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 18506841
4-[[5-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenol;ethane
CID 143047554

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine (CID 144794166) is 5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine is CCCNc1ncc(-c2cc[n+](C)cc2-c2ccccc2Cl)s1.
What is the InChIKey of 5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine?
The InChIKey is NOYJYMCPIFBBTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClN3S/c1-3-9-20-18-21-11-17(23-18)14-8-10-22(2)12-15(14)13-6-4-5-7-16(13)19/h4-8,10-12H,3,9H2,1-2H3/p+1.
What are the key properties of 5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine?
5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine has a molecular weight of 344.89 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chlorophenyl)-1-methylpyridin-1-ium-4-yl]-N-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 144794166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).