2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide

C9H9N5OS2 — CID 142921722

IUPAC2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide
SMILESO=C(CSc1cnc(-c2ccncn2)[nH]1)NS
InChIInChI=1S/C9H9N5OS2/c15-7(14-16)4-17-8-3-11-9(13-8)6-1-2-10-5-12-6/h1-3,5,16H,4H2,(H,11,13)(H,14,15)
InChIKeyIJXSHYFYLBZZCO-UHFFFAOYSA-N
MW267.34 g/mol
LogP0.92
Rot. Bonds4

About 2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide

2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide (PubChem CID 142921722) has the molecular formula C9H9N5OS2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide.

Molecular Properties

Compound Name2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide
PubChem CID142921722
Molecular FormulaC9H9N5OS2
Molecular Weight267.34 g/mol
Exact Mass267.02
IUPAC Name2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide
SMILESO=C(CSc1cnc(-c2ccncn2)[nH]1)NS
InChIInChI=1S/C9H9N5OS2/c15-7(14-16)4-17-8-3-11-9(13-8)6-1-2-10-5-12-6/h1-3,5,16H,4H2,(H,11,13)(H,14,15)
InChIKeyIJXSHYFYLBZZCO-UHFFFAOYSA-N
XLogP0.92
TPSA83.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide?
The IUPAC name of 2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide (CID 142921722) is 2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide.
What is the SMILES notation for 2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide?
The canonical SMILES for 2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide is O=C(CSc1cnc(-c2ccncn2)[nH]1)NS.
What is the InChIKey of 2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide?
The InChIKey is IJXSHYFYLBZZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5OS2/c15-7(14-16)4-17-8-3-11-9(13-8)6-1-2-10-5-12-6/h1-3,5,16H,4H2,(H,11,13)(H,14,15).
What are the key properties of 2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide?
2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide has a molecular weight of 267.34 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pyrimidin-4-yl-1H-imidazol-5-yl)sulfanyl]-N-sulfanylacetamide is sourced from PubChem (CID 142921722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).