N-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride

C16H17ClN4S — CID 24789696

IUPACN-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCc1ccc(Nc2n[n+](C)c(-c3ccncc3)s2)cc1.[Cl-]
InChIInChI=1S/C16H17N4S.ClH/c1-3-12-4-6-14(7-5-12)18-16-19-20(2)15(21-16)13-8-10-17-11-9-13;/h4-11H,3H2,1-2H3,(H,18,19);1H/q+1;/p-1
InChIKeyQJDSPWBMVMHAAL-UHFFFAOYSA-M
MW332.86 g/mol
LogP0.34
Rot. Bonds4

About N-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride

N-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789696) has the molecular formula C16H17ClN4S and a molecular weight of 332.86 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789696
Molecular FormulaC16H17ClN4S
Molecular Weight332.86 g/mol
Exact Mass332.09
IUPAC NameN-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCc1ccc(Nc2n[n+](C)c(-c3ccncc3)s2)cc1.[Cl-]
InChIInChI=1S/C16H17N4S.ClH/c1-3-12-4-6-14(7-5-12)18-16-19-20(2)15(21-16)13-8-10-17-11-9-13;/h4-11H,3H2,1-2H3,(H,18,19);1H/q+1;/p-1
InChIKeyQJDSPWBMVMHAAL-UHFFFAOYSA-M
XLogP0.34
TPSA41.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of N-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789696) is N-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for N-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for N-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride is CCc1ccc(Nc2n[n+](C)c(-c3ccncc3)s2)cc1.[Cl-].
What is the InChIKey of N-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is QJDSPWBMVMHAAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N4S.ClH/c1-3-12-4-6-14(7-5-12)18-16-19-20(2)15(21-16)13-8-10-17-11-9-13;/h4-11H,3H2,1-2H3,(H,18,19);1H/q+1;/p-1.
What are the key properties of N-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride?
N-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 332.86 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).