N-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine

C20H18N3S+ — CID 11361933

IUPACN-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine
SMILESCc1ccc(CN(c2nc3ccccc3s2)[n+]2ccccc2)cc1
InChIInChI=1S/C20H18N3S/c1-16-9-11-17(12-10-16)15-23(22-13-5-2-6-14-22)20-21-18-7-3-4-8-19(18)24-20/h2-14H,15H2,1H3/q+1
InChIKeyWLVJOJXBDUUZDE-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.36
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine

N-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine (PubChem CID 11361933) has the molecular formula C20H18N3S+ and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine
PubChem CID11361933
Molecular FormulaC20H18N3S+
Molecular Weight332.45 g/mol
Exact Mass332.12
IUPAC NameN-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine
SMILESCc1ccc(CN(c2nc3ccccc3s2)[n+]2ccccc2)cc1
InChIInChI=1S/C20H18N3S/c1-16-9-11-17(12-10-16)15-23(22-13-5-2-6-14-22)20-21-18-7-3-4-8-19(18)24-20/h2-14H,15H2,1H3/q+1
InChIKeyWLVJOJXBDUUZDE-UHFFFAOYSA-N
XLogP4.36
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 37144332
N-(1,3-benzothiazol-2-yl)-N-benzyl-2,4-dimethylbenzamide
CID 41109544
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43967194
1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid
CID 88817517
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
N-(1,3-benzothiazol-2-yl)-N-benzyl-3-fluorobenzamide
CID 8670777
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 112812233
N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine
CID 176587430
N-(2-chloroethyl)-N-methyl-1,3-benzothiazol-2-amine
CID 63392267
N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 44622487
N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-2-phenoxyacetamide
CID 163718990
N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 44622187

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine (CID 11361933) is N-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine is Cc1ccc(CN(c2nc3ccccc3s2)[n+]2ccccc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine?
The InChIKey is WLVJOJXBDUUZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N3S/c1-16-9-11-17(12-10-16)15-23(22-13-5-2-6-14-22)20-21-18-7-3-4-8-19(18)24-20/h2-14H,15H2,1H3/q+1.
What are the key properties of N-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine?
N-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine has a molecular weight of 332.45 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-N-pyridin-1-ium-1-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 11361933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).