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

C7H8N2S2 — CID 3002835

IUPACN-methyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
SMILESCNC(=S)c1ccc[nH]c1=S
InChIInChI=1S/C7H8N2S2/c1-8-6(10)5-3-2-4-9-7(5)11/h2-4H,1H3,(H,8,10)(H,9,11)
InChIKeyBONFNDOFOMHWEU-UHFFFAOYSA-N
MW184.29 g/mol
LogP1.64
Rot. Bonds1

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

N-methyl-2-sulfanylidene-1H-pyridine-3-carbothioamide (PubChem CID 3002835) has the molecular formula C7H8N2S2 and a molecular weight of 184.29 g/mol. Its IUPAC name is N-methyl-2-sulfanylidene-1H-pyridine-3-carbothioamide.

Molecular Properties

Compound NameN-methyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
PubChem CID3002835
Molecular FormulaC7H8N2S2
Molecular Weight184.29 g/mol
Exact Mass184.01
IUPAC NameN-methyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
SMILESCNC(=S)c1ccc[nH]c1=S
InChIInChI=1S/C7H8N2S2/c1-8-6(10)5-3-2-4-9-7(5)11/h2-4H,1H3,(H,8,10)(H,9,11)
InChIKeyBONFNDOFOMHWEU-UHFFFAOYSA-N
XLogP1.64
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.29
LogP ≤ 51.64
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-methyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The IUPAC name of N-methyl-2-sulfanylidene-1H-pyridine-3-carbothioamide (CID 3002835) is N-methyl-2-sulfanylidene-1H-pyridine-3-carbothioamide.
What is the SMILES notation for N-methyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The canonical SMILES for N-methyl-2-sulfanylidene-1H-pyridine-3-carbothioamide is CNC(=S)c1ccc[nH]c1=S.
What is the InChIKey of N-methyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The InChIKey is BONFNDOFOMHWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S2/c1-8-6(10)5-3-2-4-9-7(5)11/h2-4H,1H3,(H,8,10)(H,9,11).
What are the key properties of N-methyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
N-methyl-2-sulfanylidene-1H-pyridine-3-carbothioamide has a molecular weight of 184.29 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-sulfanylidene-1H-pyridine-3-carbothioamide is sourced from PubChem (CID 3002835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).