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

C8H10N2S2 — CID 3002836

IUPACN-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
SMILESCCNC(=S)c1ccc[nH]c1=S
InChIInChI=1S/C8H10N2S2/c1-2-9-7(11)6-4-3-5-10-8(6)12/h3-5H,2H2,1H3,(H,9,11)(H,10,12)
InChIKeyAFSRQARECLQPEX-UHFFFAOYSA-N
MW198.32 g/mol
LogP2.03
Rot. Bonds2

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

N-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide (PubChem CID 3002836) has the molecular formula C8H10N2S2 and a molecular weight of 198.32 g/mol. Its IUPAC name is N-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide.

Molecular Properties

Compound NameN-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
PubChem CID3002836
Molecular FormulaC8H10N2S2
Molecular Weight198.32 g/mol
Exact Mass198.03
IUPAC NameN-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
SMILESCCNC(=S)c1ccc[nH]c1=S
InChIInChI=1S/C8H10N2S2/c1-2-9-7(11)6-4-3-5-10-8(6)12/h3-5H,2H2,1H3,(H,9,11)(H,10,12)
InChIKeyAFSRQARECLQPEX-UHFFFAOYSA-N
XLogP2.03
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.32
LogP ≤ 52.03
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-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The IUPAC name of N-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide (CID 3002836) is N-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide.
What is the SMILES notation for N-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The canonical SMILES for N-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide is CCNC(=S)c1ccc[nH]c1=S.
What is the InChIKey of N-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The InChIKey is AFSRQARECLQPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S2/c1-2-9-7(11)6-4-3-5-10-8(6)12/h3-5H,2H2,1H3,(H,9,11)(H,10,12).
What are the key properties of N-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide?
N-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide has a molecular weight of 198.32 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide is sourced from PubChem (CID 3002836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).