2-sulfanylidene-1H-pyridine-4-carbonitrile

C6H4N2S — CID 14530236

IUPAC2-sulfanylidene-1H-pyridine-4-carbonitrile
SMILESN#Cc1cc[nH]c(=S)c1
InChIInChI=1S/C6H4N2S/c7-4-5-1-2-8-6(9)3-5/h1-3H,(H,8,9)
InChIKeyJJUVMORPLVBMQL-UHFFFAOYSA-N
MW136.18 g/mol
LogP1.62
Rot. Bonds

About 2-sulfanylidene-1H-pyridine-4-carbonitrile

2-sulfanylidene-1H-pyridine-4-carbonitrile (PubChem CID 14530236) has the molecular formula C6H4N2S and a molecular weight of 136.18 g/mol. Its IUPAC name is 2-sulfanylidene-1H-pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidene-1H-pyridine-4-carbonitrile
PubChem CID14530236
Molecular FormulaC6H4N2S
Molecular Weight136.18 g/mol
Exact Mass136.01
IUPAC Name2-sulfanylidene-1H-pyridine-4-carbonitrile
SMILESN#Cc1cc[nH]c(=S)c1
InChIInChI=1S/C6H4N2S/c7-4-5-1-2-8-6(9)3-5/h1-3H,(H,8,9)
InChIKeyJJUVMORPLVBMQL-UHFFFAOYSA-N
XLogP1.62
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.18
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 129879883
CID 3959424
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CID 68805061
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CID 93998554
CID 93998554
CID 130980207
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CID 130863940
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CID 420924
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CID 53855393
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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1H-pyridine-4-carbonitrile?
The IUPAC name of 2-sulfanylidene-1H-pyridine-4-carbonitrile (CID 14530236) is 2-sulfanylidene-1H-pyridine-4-carbonitrile.
What is the SMILES notation for 2-sulfanylidene-1H-pyridine-4-carbonitrile?
The canonical SMILES for 2-sulfanylidene-1H-pyridine-4-carbonitrile is N#Cc1cc[nH]c(=S)c1.
What is the InChIKey of 2-sulfanylidene-1H-pyridine-4-carbonitrile?
The InChIKey is JJUVMORPLVBMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2S/c7-4-5-1-2-8-6(9)3-5/h1-3H,(H,8,9).
What are the key properties of 2-sulfanylidene-1H-pyridine-4-carbonitrile?
2-sulfanylidene-1H-pyridine-4-carbonitrile has a molecular weight of 136.18 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-pyridine-4-carbonitrile is sourced from PubChem (CID 14530236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).