6-(4-sulfamoylanilino)pyridine-2-carbothioamide

C12H12N4O2S2 — CID 64588424

IUPAC6-(4-sulfamoylanilino)pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C12H12N4O2S2/c13-12(19)10-2-1-3-11(16-10)15-8-4-6-9(7-5-8)20(14,17)18/h1-7H,(H2,13,19)(H,15,16)(H2,14,17,18)
InChIKeyMPSASGWAZXBWPJ-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.11
Rot. Bonds4

About 6-(4-sulfamoylanilino)pyridine-2-carbothioamide

6-(4-sulfamoylanilino)pyridine-2-carbothioamide (PubChem CID 64588424) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 6-(4-sulfamoylanilino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-(4-sulfamoylanilino)pyridine-2-carbothioamide
PubChem CID64588424
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name6-(4-sulfamoylanilino)pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C12H12N4O2S2/c13-12(19)10-2-1-3-11(16-10)15-8-4-6-9(7-5-8)20(14,17)18/h1-7H,(H2,13,19)(H,15,16)(H2,14,17,18)
InChIKeyMPSASGWAZXBWPJ-UHFFFAOYSA-N
XLogP1.11
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6-(4-sulfamoylanilino)pyridine-2-carbothioamide?
The IUPAC name of 6-(4-sulfamoylanilino)pyridine-2-carbothioamide (CID 64588424) is 6-(4-sulfamoylanilino)pyridine-2-carbothioamide.
What is the SMILES notation for 6-(4-sulfamoylanilino)pyridine-2-carbothioamide?
The canonical SMILES for 6-(4-sulfamoylanilino)pyridine-2-carbothioamide is NC(=S)c1cccc(Nc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 6-(4-sulfamoylanilino)pyridine-2-carbothioamide?
The InChIKey is MPSASGWAZXBWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c13-12(19)10-2-1-3-11(16-10)15-8-4-6-9(7-5-8)20(14,17)18/h1-7H,(H2,13,19)(H,15,16)(H2,14,17,18).
What are the key properties of 6-(4-sulfamoylanilino)pyridine-2-carbothioamide?
6-(4-sulfamoylanilino)pyridine-2-carbothioamide has a molecular weight of 308.39 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-sulfamoylanilino)pyridine-2-carbothioamide is sourced from PubChem (CID 64588424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).