4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine

C16H12Cl3N2S+ — CID 2781348

IUPAC4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
SMILESC[n+]1c(-c2ccc(Cl)cc2)csc1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl3N2S/c1-21-15(10-2-4-11(17)5-3-10)9-22-16(21)20-12-6-7-13(18)14(19)8-12/h2-9H,1H3/p+1
InChIKeyDVUNALDJFMVZNS-UHFFFAOYSA-O
MW370.71 g/mol
LogP5.94
Rot. Bonds3

About 4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine

4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine (PubChem CID 2781348) has the molecular formula C16H12Cl3N2S+ and a molecular weight of 370.71 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
PubChem CID2781348
Molecular FormulaC16H12Cl3N2S+
Molecular Weight370.71 g/mol
Exact Mass368.98
IUPAC Name4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
SMILESC[n+]1c(-c2ccc(Cl)cc2)csc1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl3N2S/c1-21-15(10-2-4-11(17)5-3-10)9-22-16(21)20-12-6-7-13(18)14(19)8-12/h2-9H,1H3/p+1
InChIKeyDVUNALDJFMVZNS-UHFFFAOYSA-O
XLogP5.94
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.71
LogP ≤ 55.94
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-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
CID 2781484
4-N-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]-2-nitrobenzene-1,4-diamine
CID 50878204
4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine
CID 2781300
3-(4-chlorophenyl)-5,7-dimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide
CID 21205363
N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide
CID 3340964
3,4-dichloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43096908
6-chloro-N-(3,4-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79527734
1-chloro-4-methylbenzene;1,2,4-trichlorobenzene
CID 90450640
N-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine
CID 50878225
2-[(4-chlorobenzoyl)amino]-N-(3,4-dichlorophenyl)-1,3-thiazole-4-carboxamide
CID 16915123
N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 20964581

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine (CID 2781348) is 4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine is C[n+]1c(-c2ccc(Cl)cc2)csc1Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine?
The InChIKey is DVUNALDJFMVZNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H11Cl3N2S/c1-21-15(10-2-4-11(17)5-3-10)9-22-16(21)20-12-6-7-13(18)14(19)8-12/h2-9H,1H3/p+1.
What are the key properties of 4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine?
4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine has a molecular weight of 370.71 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 2781348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).