N-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide

C9H12N2S2 — CID 3002824

IUPACN-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
SMILESCCCNC(=S)c1ccc[nH]c1=S
InChIInChI=1S/C9H12N2S2/c1-2-5-10-8(12)7-4-3-6-11-9(7)13/h3-4,6H,2,5H2,1H3,(H,10,12)(H,11,13)
InChIKeyJLJYAYFRIQWYGS-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.42
Rot. Bonds3

About N-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide

N-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide (PubChem CID 3002824) has the molecular formula C9H12N2S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is N-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide.

Molecular Properties

Compound NameN-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
PubChem CID3002824
Molecular FormulaC9H12N2S2
Molecular Weight212.34 g/mol
Exact Mass212.04
IUPAC NameN-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
SMILESCCCNC(=S)c1ccc[nH]c1=S
InChIInChI=1S/C9H12N2S2/c1-2-5-10-8(12)7-4-3-6-11-9(7)13/h3-4,6H,2,5H2,1H3,(H,10,12)(H,11,13)
InChIKeyJLJYAYFRIQWYGS-UHFFFAOYSA-N
XLogP2.42
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The IUPAC name of N-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide (CID 3002824) is N-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide.
What is the SMILES notation for N-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The canonical SMILES for N-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide is CCCNC(=S)c1ccc[nH]c1=S.
What is the InChIKey of N-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The InChIKey is JLJYAYFRIQWYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S2/c1-2-5-10-8(12)7-4-3-6-11-9(7)13/h3-4,6H,2,5H2,1H3,(H,10,12)(H,11,13).
What are the key properties of N-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
N-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide has a molecular weight of 212.34 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-sulfanylidene-1H-pyridine-3-carbothioamide is sourced from PubChem (CID 3002824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).