6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile

C13H10N2OS2 — CID 164686918

IUPAC6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile
SMILES[H]/N=C1\SC(=S)CC(c2cccc(OC)c2)=C1C#N
InChIInChI=1S/C13H10N2OS2/c1-16-9-4-2-3-8(5-9)10-6-12(17)18-13(15)11(10)7-14/h2-5,15H,6H2,1H3/b15-13-
InChIKeyCYNRKDAJQKSCNJ-SQFISAMPSA-N
MW274.37 g/mol
LogP3.41
Rot. Bonds2

About 6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile

6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile (PubChem CID 164686918) has the molecular formula C13H10N2OS2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile.

Molecular Properties

Compound Name6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile
PubChem CID164686918
Molecular FormulaC13H10N2OS2
Molecular Weight274.37 g/mol
Exact Mass274.02
IUPAC Name6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile
SMILES[H]/N=C1\SC(=S)CC(c2cccc(OC)c2)=C1C#N
InChIInChI=1S/C13H10N2OS2/c1-16-9-4-2-3-8(5-9)10-6-12(17)18-13(15)11(10)7-14/h2-5,15H,6H2,1H3/b15-13-
InChIKeyCYNRKDAJQKSCNJ-SQFISAMPSA-N
XLogP3.41
TPSA56.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile?
The IUPAC name of 6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile (CID 164686918) is 6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile.
What is the SMILES notation for 6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile?
The canonical SMILES for 6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile is [H]/N=C1\SC(=S)CC(c2cccc(OC)c2)=C1C#N.
What is the InChIKey of 6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile?
The InChIKey is CYNRKDAJQKSCNJ-SQFISAMPSA-N. The full InChI is InChI=1S/C13H10N2OS2/c1-16-9-4-2-3-8(5-9)10-6-12(17)18-13(15)11(10)7-14/h2-5,15H,6H2,1H3/b15-13-.
What are the key properties of 6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile?
6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile has a molecular weight of 274.37 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-4-(3-methoxyphenyl)-2-sulfanylidene-3H-thiopyran-5-carbonitrile is sourced from PubChem (CID 164686918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).