2-sulfanylidene-1H-pyrimidine-6-carbonitrile

C5H3N3S — CID 88787863

IUPAC2-sulfanylidene-1H-pyrimidine-6-carbonitrile
SMILESN#Cc1ccnc(=S)[nH]1
InChIInChI=1S/C5H3N3S/c6-3-4-1-2-7-5(9)8-4/h1-2H,(H,7,8,9)
InChIKeySKEOFJGCGAOJAR-UHFFFAOYSA-N
MW137.17 g/mol
LogP1.01
Rot. Bonds

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

2-sulfanylidene-1H-pyrimidine-6-carbonitrile (PubChem CID 88787863) has the molecular formula C5H3N3S and a molecular weight of 137.17 g/mol. Its IUPAC name is 2-sulfanylidene-1H-pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidene-1H-pyrimidine-6-carbonitrile
PubChem CID88787863
Molecular FormulaC5H3N3S
Molecular Weight137.17 g/mol
Exact Mass137.00
IUPAC Name2-sulfanylidene-1H-pyrimidine-6-carbonitrile
SMILESN#Cc1ccnc(=S)[nH]1
InChIInChI=1S/C5H3N3S/c6-3-4-1-2-7-5(9)8-4/h1-2H,(H,7,8,9)
InChIKeySKEOFJGCGAOJAR-UHFFFAOYSA-N
XLogP1.01
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.17
LogP ≤ 51.01
H-Bond Donors ≤ 51
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-pyrimidine-6-carbonitrile?
The IUPAC name of 2-sulfanylidene-1H-pyrimidine-6-carbonitrile (CID 88787863) is 2-sulfanylidene-1H-pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-sulfanylidene-1H-pyrimidine-6-carbonitrile?
The canonical SMILES for 2-sulfanylidene-1H-pyrimidine-6-carbonitrile is N#Cc1ccnc(=S)[nH]1.
What is the InChIKey of 2-sulfanylidene-1H-pyrimidine-6-carbonitrile?
The InChIKey is SKEOFJGCGAOJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3S/c6-3-4-1-2-7-5(9)8-4/h1-2H,(H,7,8,9).
What are the key properties of 2-sulfanylidene-1H-pyrimidine-6-carbonitrile?
2-sulfanylidene-1H-pyrimidine-6-carbonitrile has a molecular weight of 137.17 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-pyrimidine-6-carbonitrile is sourced from PubChem (CID 88787863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).