N-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride

C13H14ClN3S2 — CID 45260909

IUPACN-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride
SMILESCl.S=C(NCCc1ccccn1)c1ccc[nH]c1=S
InChIInChI=1S/C13H13N3S2.ClH/c17-12-11(5-3-8-15-12)13(18)16-9-6-10-4-1-2-7-14-10;/h1-5,7-8H,6,9H2,(H,15,17)(H,16,18);1H
InChIKeyMHXPWZDPCOXTHK-UHFFFAOYSA-N
MW311.86 g/mol
LogP3.07
Rot. Bonds4

About N-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride

N-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride (PubChem CID 45260909) has the molecular formula C13H14ClN3S2 and a molecular weight of 311.86 g/mol. Its IUPAC name is N-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride.

Molecular Properties

Compound NameN-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride
PubChem CID45260909
Molecular FormulaC13H14ClN3S2
Molecular Weight311.86 g/mol
Exact Mass311.03
IUPAC NameN-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride
SMILESCl.S=C(NCCc1ccccn1)c1ccc[nH]c1=S
InChIInChI=1S/C13H13N3S2.ClH/c17-12-11(5-3-8-15-12)13(18)16-9-6-10-4-1-2-7-14-10;/h1-5,7-8H,6,9H2,(H,15,17)(H,16,18);1H
InChIKeyMHXPWZDPCOXTHK-UHFFFAOYSA-N
XLogP3.07
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 18167697
N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99814320
2-(2-pyridin-2-ylethylcarbamoyl)benzoic acid
CID 43396615
2-pyridin-2-ylethylcarbamothioic S-acid
CID 87074091
2-(2-pyridin-2-ylethylamino)benzamide
CID 70453940
2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide
CID 134116682
5-propyl-N-(2-pyridin-2-ylethyl)-1H-pyrazole-4-carboxamide
CID 74231466
2-(ethylamino)-N-(2-pyridin-2-ylethyl)pyridine-3-carboxamide
CID 62173151
3-amino-2-phenyl-N-(2-pyridin-2-ylethyl)-3-sulfanylidenepropanamide
CID 62876524
1,2,3-tris(2-pyridin-2-ylethyl)guanidine
CID 102500512
ethane;2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 142112887
bis[2-(2-pyridin-2-ylethylamino)-3-pyridinyl]methanone
CID 67101566

Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride?
The IUPAC name of N-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride (CID 45260909) is N-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride.
What is the SMILES notation for N-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride?
The canonical SMILES for N-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride is Cl.S=C(NCCc1ccccn1)c1ccc[nH]c1=S.
What is the InChIKey of N-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride?
The InChIKey is MHXPWZDPCOXTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S2.ClH/c17-12-11(5-3-8-15-12)13(18)16-9-6-10-4-1-2-7-14-10;/h1-5,7-8H,6,9H2,(H,15,17)(H,16,18);1H.
What are the key properties of N-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride?
N-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride has a molecular weight of 311.86 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride is sourced from PubChem (CID 45260909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).