6-sulfanylidene-1H-pyrimidine-2-carboxamide

C5H5N3OS — CID 67540587

IUPAC6-sulfanylidene-1H-pyrimidine-2-carboxamide
SMILESNC(=O)c1nccc(=S)[nH]1
InChIInChI=1S/C5H5N3OS/c6-4(9)5-7-2-1-3(10)8-5/h1-2H,(H2,6,9)(H,7,8,10)
InChIKeyNQFBQWOPQWNHQO-UHFFFAOYSA-N
MW155.18 g/mol
LogP0.24
Rot. Bonds1

About 6-sulfanylidene-1H-pyrimidine-2-carboxamide

6-sulfanylidene-1H-pyrimidine-2-carboxamide (PubChem CID 67540587) has the molecular formula C5H5N3OS and a molecular weight of 155.18 g/mol. Its IUPAC name is 6-sulfanylidene-1H-pyrimidine-2-carboxamide.

Molecular Properties

Compound Name6-sulfanylidene-1H-pyrimidine-2-carboxamide
PubChem CID67540587
Molecular FormulaC5H5N3OS
Molecular Weight155.18 g/mol
Exact Mass155.02
IUPAC Name6-sulfanylidene-1H-pyrimidine-2-carboxamide
SMILESNC(=O)c1nccc(=S)[nH]1
InChIInChI=1S/C5H5N3OS/c6-4(9)5-7-2-1-3(10)8-5/h1-2H,(H2,6,9)(H,7,8,10)
InChIKeyNQFBQWOPQWNHQO-UHFFFAOYSA-N
XLogP0.24
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 50.24
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 6-sulfanylidene-1H-pyrimidine-2-carboxamide?
The IUPAC name of 6-sulfanylidene-1H-pyrimidine-2-carboxamide (CID 67540587) is 6-sulfanylidene-1H-pyrimidine-2-carboxamide.
What is the SMILES notation for 6-sulfanylidene-1H-pyrimidine-2-carboxamide?
The canonical SMILES for 6-sulfanylidene-1H-pyrimidine-2-carboxamide is NC(=O)c1nccc(=S)[nH]1.
What is the InChIKey of 6-sulfanylidene-1H-pyrimidine-2-carboxamide?
The InChIKey is NQFBQWOPQWNHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3OS/c6-4(9)5-7-2-1-3(10)8-5/h1-2H,(H2,6,9)(H,7,8,10).
What are the key properties of 6-sulfanylidene-1H-pyrimidine-2-carboxamide?
6-sulfanylidene-1H-pyrimidine-2-carboxamide has a molecular weight of 155.18 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylidene-1H-pyrimidine-2-carboxamide is sourced from PubChem (CID 67540587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).