1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide

C6H7N3O2S — CID 88672164

IUPAC1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide
SMILESNC(=O)C1=NC=CS(C(N)=O)=C1
InChIInChI=1S/C6H7N3O2S/c7-5(10)4-3-12(6(8)11)2-1-9-4/h1-3H,(H2,7,10)(H2,8,11)
InChIKeyOYAKINIJAUOJLP-UHFFFAOYSA-N
MW185.21 g/mol
LogP-0.45
Rot. Bonds1

About 1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide

1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide (PubChem CID 88672164) has the molecular formula C6H7N3O2S and a molecular weight of 185.21 g/mol. Its IUPAC name is 1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide.

Molecular Properties

Compound Name1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide
PubChem CID88672164
Molecular FormulaC6H7N3O2S
Molecular Weight185.21 g/mol
Exact Mass185.03
IUPAC Name1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide
SMILESNC(=O)C1=NC=CS(C(N)=O)=C1
InChIInChI=1S/C6H7N3O2S/c7-5(10)4-3-12(6(8)11)2-1-9-4/h1-3H,(H2,7,10)(H2,8,11)
InChIKeyOYAKINIJAUOJLP-UHFFFAOYSA-N
XLogP-0.45
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide?
The IUPAC name of 1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide (CID 88672164) is 1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide.
What is the SMILES notation for 1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide?
The canonical SMILES for 1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide is NC(=O)C1=NC=CS(C(N)=O)=C1.
What is the InChIKey of 1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide?
The InChIKey is OYAKINIJAUOJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S/c7-5(10)4-3-12(6(8)11)2-1-9-4/h1-3H,(H2,7,10)(H2,8,11).
What are the key properties of 1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide?
1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide has a molecular weight of 185.21 g/mol, XLogP of -0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1λ4-thia-4-azacyclohexa-1,3,5-triene-1,3-dicarboxamide is sourced from PubChem (CID 88672164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).