4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine

C18H16ClF2N2S+ — CID 2781300

IUPAC4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine
SMILESCCC[n+]1c(-c2ccc(Cl)cc2)csc1Nc1ccc(F)cc1F
InChIInChI=1S/C18H15ClF2N2S/c1-2-9-23-17(12-3-5-13(19)6-4-12)11-24-18(23)22-16-8-7-14(20)10-15(16)21/h3-8,10-11H,2,9H2,1H3/p+1
InChIKeyRBQDJHNTELWYOO-UHFFFAOYSA-O
MW365.86 g/mol
LogP5.79
Rot. Bonds5

About 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine

4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine (PubChem CID 2781300) has the molecular formula C18H16ClF2N2S+ and a molecular weight of 365.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine
PubChem CID2781300
Molecular FormulaC18H16ClF2N2S+
Molecular Weight365.86 g/mol
Exact Mass365.07
IUPAC Name4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine
SMILESCCC[n+]1c(-c2ccc(Cl)cc2)csc1Nc1ccc(F)cc1F
InChIInChI=1S/C18H15ClF2N2S/c1-2-9-23-17(12-3-5-13(19)6-4-12)11-24-18(23)22-16-8-7-14(20)10-15(16)21/h3-8,10-11H,2,9H2,1H3/p+1
InChIKeyRBQDJHNTELWYOO-UHFFFAOYSA-O
XLogP5.79
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.79
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-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
CID 2780858
4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
CID 2781348
4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
CID 2781484
3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-ol
CID 123550387
3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide
CID 45125483
4-chloro-N-(2,5-difluorophenyl)-1,3-thiazol-2-amine
CID 83152683
2,4-difluoro-N-nonylaniline
CID 43129325
4-N-(2,4-difluorophenyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 80738160
ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
4-N-[(4-chlorophenyl)methyl]-2-N-(2,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112918052
N'-[2,5-dichloro-4-(2,4-difluoroanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197861
2,4-difluoro-N-methylaniline;methane
CID 157160236

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine (CID 2781300) is 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine is CCC[n+]1c(-c2ccc(Cl)cc2)csc1Nc1ccc(F)cc1F.
What is the InChIKey of 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine?
The InChIKey is RBQDJHNTELWYOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15ClF2N2S/c1-2-9-23-17(12-3-5-13(19)6-4-12)11-24-18(23)22-16-8-7-14(20)10-15(16)21/h3-8,10-11H,2,9H2,1H3/p+1.
What are the key properties of 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine?
4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine has a molecular weight of 365.86 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 2781300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).