2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide

C12H11N3S2 — CID 12887950

IUPAC2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide
SMILESNC(=S)C(c1ccccc1)c1ccc(=S)[nH]n1
InChIInChI=1S/C12H11N3S2/c13-12(17)11(8-4-2-1-3-5-8)9-6-7-10(16)15-14-9/h1-7,11H,(H2,13,17)(H,15,16)
InChIKeyQSAYGOMJMJXPDP-UHFFFAOYSA-N
MW261.38 g/mol
LogP2.56
Rot. Bonds3

About 2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide

2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide (PubChem CID 12887950) has the molecular formula C12H11N3S2 and a molecular weight of 261.38 g/mol. Its IUPAC name is 2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide.

Molecular Properties

Compound Name2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide
PubChem CID12887950
Molecular FormulaC12H11N3S2
Molecular Weight261.38 g/mol
Exact Mass261.04
IUPAC Name2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide
SMILESNC(=S)C(c1ccccc1)c1ccc(=S)[nH]n1
InChIInChI=1S/C12H11N3S2/c13-12(17)11(8-4-2-1-3-5-8)9-6-7-10(16)15-14-9/h1-7,11H,(H2,13,17)(H,15,16)
InChIKeyQSAYGOMJMJXPDP-UHFFFAOYSA-N
XLogP2.56
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide?
The IUPAC name of 2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide (CID 12887950) is 2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide.
What is the SMILES notation for 2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide?
The canonical SMILES for 2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide is NC(=S)C(c1ccccc1)c1ccc(=S)[nH]n1.
What is the InChIKey of 2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide?
The InChIKey is QSAYGOMJMJXPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S2/c13-12(17)11(8-4-2-1-3-5-8)9-6-7-10(16)15-14-9/h1-7,11H,(H2,13,17)(H,15,16).
What are the key properties of 2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide?
2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide has a molecular weight of 261.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(6-sulfanylidene-1H-pyridazin-3-yl)ethanethioamide is sourced from PubChem (CID 12887950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).