3,4-bis(sulfanyl)benzene-1,2-dicarboxamide

C8H8N2O2S2 — CID 141147444

IUPAC3,4-bis(sulfanyl)benzene-1,2-dicarboxamide
SMILESNC(=O)c1ccc(S)c(S)c1C(N)=O
InChIInChI=1S/C8H8N2O2S2/c9-7(11)3-1-2-4(13)6(14)5(3)8(10)12/h1-2,13-14H,(H2,9,11)(H2,10,12)
InChIKeyYPAHRRQUIJJCSS-UHFFFAOYSA-N
MW228.30 g/mol
LogP0.46
Rot. Bonds2

About 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide

3,4-bis(sulfanyl)benzene-1,2-dicarboxamide (PubChem CID 141147444) has the molecular formula C8H8N2O2S2 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3,4-bis(sulfanyl)benzene-1,2-dicarboxamide
PubChem CID141147444
Molecular FormulaC8H8N2O2S2
Molecular Weight228.30 g/mol
Exact Mass228.00
IUPAC Name3,4-bis(sulfanyl)benzene-1,2-dicarboxamide
SMILESNC(=O)c1ccc(S)c(S)c1C(N)=O
InChIInChI=1S/C8H8N2O2S2/c9-7(11)3-1-2-4(13)6(14)5(3)8(10)12/h1-2,13-14H,(H2,9,11)(H2,10,12)
InChIKeyYPAHRRQUIJJCSS-UHFFFAOYSA-N
XLogP0.46
TPSA86.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3,4-bis(sulfanyl)benzene-1,2-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 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide?
The IUPAC name of 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide (CID 141147444) is 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide?
The canonical SMILES for 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide is NC(=O)c1ccc(S)c(S)c1C(N)=O.
What is the InChIKey of 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide?
The InChIKey is YPAHRRQUIJJCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S2/c9-7(11)3-1-2-4(13)6(14)5(3)8(10)12/h1-2,13-14H,(H2,9,11)(H2,10,12).
What are the key properties of 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide?
3,4-bis(sulfanyl)benzene-1,2-dicarboxamide has a molecular weight of 228.30 g/mol, XLogP of 0.46, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(sulfanyl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 141147444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).