2-sulfanylidene-1H-imidazole-3-carboxamide

C4H5N3OS — CID 119093199

IUPAC2-sulfanylidene-1H-imidazole-3-carboxamide
SMILESNC(=O)n1cc[nH]c1=S
InChIInChI=1S/C4H5N3OS/c5-3(8)7-2-1-6-4(7)9/h1-2H,(H2,5,8)(H,6,9)
InChIKeyMBQJPKPTCXJURB-UHFFFAOYSA-N
MW143.17 g/mol
LogP0.47
Rot. Bonds

About 2-sulfanylidene-1H-imidazole-3-carboxamide

2-sulfanylidene-1H-imidazole-3-carboxamide (PubChem CID 119093199) has the molecular formula C4H5N3OS and a molecular weight of 143.17 g/mol. Its IUPAC name is 2-sulfanylidene-1H-imidazole-3-carboxamide.

Molecular Properties

Compound Name2-sulfanylidene-1H-imidazole-3-carboxamide
PubChem CID119093199
Molecular FormulaC4H5N3OS
Molecular Weight143.17 g/mol
Exact Mass143.02
IUPAC Name2-sulfanylidene-1H-imidazole-3-carboxamide
SMILESNC(=O)n1cc[nH]c1=S
InChIInChI=1S/C4H5N3OS/c5-3(8)7-2-1-6-4(7)9/h1-2H,(H2,5,8)(H,6,9)
InChIKeyMBQJPKPTCXJURB-UHFFFAOYSA-N
XLogP0.47
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-sulfanylidene-1H-imidazole-3-carboxamide?
The IUPAC name of 2-sulfanylidene-1H-imidazole-3-carboxamide (CID 119093199) is 2-sulfanylidene-1H-imidazole-3-carboxamide.
What is the SMILES notation for 2-sulfanylidene-1H-imidazole-3-carboxamide?
The canonical SMILES for 2-sulfanylidene-1H-imidazole-3-carboxamide is NC(=O)n1cc[nH]c1=S.
What is the InChIKey of 2-sulfanylidene-1H-imidazole-3-carboxamide?
The InChIKey is MBQJPKPTCXJURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3OS/c5-3(8)7-2-1-6-4(7)9/h1-2H,(H2,5,8)(H,6,9).
What are the key properties of 2-sulfanylidene-1H-imidazole-3-carboxamide?
2-sulfanylidene-1H-imidazole-3-carboxamide has a molecular weight of 143.17 g/mol, XLogP of 0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-imidazole-3-carboxamide is sourced from PubChem (CID 119093199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).