N-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide

C13H13N2S+ — CID 3700121

IUPACN-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide
SMILESC[n+]1cccc(NC(=S)c2ccccc2)c1
InChIInChI=1S/C13H12N2S/c1-15-9-5-8-12(10-15)14-13(16)11-6-3-2-4-7-11/h2-10H,1H3/p+1
InChIKeyCQDJPHMLBUIZSG-UHFFFAOYSA-O
MW229.33 g/mol
LogP2.30
Rot. Bonds2

About N-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide

N-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide (PubChem CID 3700121) has the molecular formula C13H13N2S+ and a molecular weight of 229.33 g/mol. Its IUPAC name is N-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide
PubChem CID3700121
Molecular FormulaC13H13N2S+
Molecular Weight229.33 g/mol
Exact Mass229.08
IUPAC NameN-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide
SMILESC[n+]1cccc(NC(=S)c2ccccc2)c1
InChIInChI=1S/C13H12N2S/c1-15-9-5-8-12(10-15)14-13(16)11-6-3-2-4-7-11/h2-10H,1H3/p+1
InChIKeyCQDJPHMLBUIZSG-UHFFFAOYSA-O
XLogP2.30
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide
CID 71396424
N,1-dimethylpyridin-1-ium-3-amine iodide
CID 44887181
1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide
CID 71396557
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline
CID 18720656
2-N,7-N-bis(1-methylpyridin-1-ium-3-yl)-1,8-naphthyridine-2,7-dicarboxamide
CID 56957499
(Z)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N,3-diphenylprop-2-enethioamide
CID 135890664
[4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate
CID 5471256
(E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide
CID 5476280
4-[(4-phenylphenyl)carbamothioyl]benzoic acid
CID 154992313
methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
N-(1-methylpyridin-1-ium-3-yl)formamide iodide
CID 87858375

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide?
The IUPAC name of N-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide (CID 3700121) is N-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide.
What is the SMILES notation for N-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide?
The canonical SMILES for N-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide is C[n+]1cccc(NC(=S)c2ccccc2)c1.
What is the InChIKey of N-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide?
The InChIKey is CQDJPHMLBUIZSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N2S/c1-15-9-5-8-12(10-15)14-13(16)11-6-3-2-4-7-11/h2-10H,1H3/p+1.
What are the key properties of N-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide?
N-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide has a molecular weight of 229.33 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide is sourced from PubChem (CID 3700121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).