sodium 2-sulfanylbenzene-1,3,5-tricarboxamide

C9H9N3NaO3S+ — CID 22351625

IUPACsodium 2-sulfanylbenzene-1,3,5-tricarboxamide
SMILESNC(=O)c1cc(C(N)=O)c(S)c(C(N)=O)c1.[Na+]
InChIInChI=1S/C9H9N3O3S.Na/c10-7(13)3-1-4(8(11)14)6(16)5(2-3)9(12)15;/h1-2,16H,(H2,10,13)(H2,11,14)(H2,12,15);/q;+1
InChIKeyVSOVRGJODCMPMK-UHFFFAOYSA-N
MW262.25 g/mol
LogP-3.72
Rot. Bonds3

About sodium 2-sulfanylbenzene-1,3,5-tricarboxamide

sodium 2-sulfanylbenzene-1,3,5-tricarboxamide (PubChem CID 22351625) has the molecular formula C9H9N3NaO3S+ and a molecular weight of 262.25 g/mol. Its IUPAC name is sodium 2-sulfanylbenzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Namesodium 2-sulfanylbenzene-1,3,5-tricarboxamide
PubChem CID22351625
Molecular FormulaC9H9N3NaO3S+
Molecular Weight262.25 g/mol
Exact Mass262.03
IUPAC Namesodium 2-sulfanylbenzene-1,3,5-tricarboxamide
SMILESNC(=O)c1cc(C(N)=O)c(S)c(C(N)=O)c1.[Na+]
InChIInChI=1S/C9H9N3O3S.Na/c10-7(13)3-1-4(8(11)14)6(16)5(2-3)9(12)15;/h1-2,16H,(H2,10,13)(H2,11,14)(H2,12,15);/q;+1
InChIKeyVSOVRGJODCMPMK-UHFFFAOYSA-N
XLogP-3.72
TPSA129.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 5-3.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 2-sulfanylbenzene-1,3,5-tricarboxamide with MolForge

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

Launch Full Analysis

Related Compounds

3,5-bis(sulfanyl)benzamide
CID 22988615
5-acetyl-2-sulfanylbenzamide
CID 22351950
zinc 1-(3,5-diacetyl-4-sulfanylphenyl)ethanone
CID 22351834
2-(dimethylaminodiazenyl)benzene-1,3,5-tricarboxamide
CID 119092147
3,4-diacetylbenzamide
CID 70447380
3,4-bis(sulfanyl)benzene-1,2-dicarboxamide
CID 141147444
2-phosphanylbenzene-1,4-dicarboxamide
CID 174651487
amino 2-amino-5-carbamoylbenzoate
CID 174360962
benzene-1,2-diamine;benzene-1,3,5-tricarboxamide
CID 67830844
3,5-dichloro-4-iodobenzamide
CID 50849721
3,5-bis(1,3,5-triazin-2-yl)benzamide
CID 68557483
4-methyl-2-sulfanylbenzamide
CID 89156088

Frequently Asked Questions

What is the IUPAC name of sodium 2-sulfanylbenzene-1,3,5-tricarboxamide?
The IUPAC name of sodium 2-sulfanylbenzene-1,3,5-tricarboxamide (CID 22351625) is sodium 2-sulfanylbenzene-1,3,5-tricarboxamide.
What is the SMILES notation for sodium 2-sulfanylbenzene-1,3,5-tricarboxamide?
The canonical SMILES for sodium 2-sulfanylbenzene-1,3,5-tricarboxamide is NC(=O)c1cc(C(N)=O)c(S)c(C(N)=O)c1.[Na+].
What is the InChIKey of sodium 2-sulfanylbenzene-1,3,5-tricarboxamide?
The InChIKey is VSOVRGJODCMPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S.Na/c10-7(13)3-1-4(8(11)14)6(16)5(2-3)9(12)15;/h1-2,16H,(H2,10,13)(H2,11,14)(H2,12,15);/q;+1.
What are the key properties of sodium 2-sulfanylbenzene-1,3,5-tricarboxamide?
sodium 2-sulfanylbenzene-1,3,5-tricarboxamide has a molecular weight of 262.25 g/mol, XLogP of -3.72, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-sulfanylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 22351625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).