5-anilinothiadiazole-4-carbothioamide

C9H8N4S2 — CID 14028174

IUPAC5-anilinothiadiazole-4-carbothioamide
SMILESNC(=S)c1nnsc1Nc1ccccc1
InChIInChI=1S/C9H8N4S2/c10-8(14)7-9(15-13-12-7)11-6-4-2-1-3-5-6/h1-5,11H,(H2,10,14)
InChIKeySOYGCTXFGDUQCG-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.92
Rot. Bonds3

About 5-anilinothiadiazole-4-carbothioamide

5-anilinothiadiazole-4-carbothioamide (PubChem CID 14028174) has the molecular formula C9H8N4S2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 5-anilinothiadiazole-4-carbothioamide.

Molecular Properties

Compound Name5-anilinothiadiazole-4-carbothioamide
PubChem CID14028174
Molecular FormulaC9H8N4S2
Molecular Weight236.33 g/mol
Exact Mass236.02
IUPAC Name5-anilinothiadiazole-4-carbothioamide
SMILESNC(=S)c1nnsc1Nc1ccccc1
InChIInChI=1S/C9H8N4S2/c10-8(14)7-9(15-13-12-7)11-6-4-2-1-3-5-6/h1-5,11H,(H2,10,14)
InChIKeySOYGCTXFGDUQCG-UHFFFAOYSA-N
XLogP1.92
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
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 5-anilinothiadiazole-4-carbothioamide?
The IUPAC name of 5-anilinothiadiazole-4-carbothioamide (CID 14028174) is 5-anilinothiadiazole-4-carbothioamide.
What is the SMILES notation for 5-anilinothiadiazole-4-carbothioamide?
The canonical SMILES for 5-anilinothiadiazole-4-carbothioamide is NC(=S)c1nnsc1Nc1ccccc1.
What is the InChIKey of 5-anilinothiadiazole-4-carbothioamide?
The InChIKey is SOYGCTXFGDUQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4S2/c10-8(14)7-9(15-13-12-7)11-6-4-2-1-3-5-6/h1-5,11H,(H2,10,14).
What are the key properties of 5-anilinothiadiazole-4-carbothioamide?
5-anilinothiadiazole-4-carbothioamide has a molecular weight of 236.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilinothiadiazole-4-carbothioamide is sourced from PubChem (CID 14028174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).