5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile

C15H9N3S2 — CID 106516124

IUPAC5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2cc(=S)nc(-c3ccccc3)[nH]2)s1
InChIInChI=1S/C15H9N3S2/c16-9-11-6-7-13(20-11)12-8-14(19)18-15(17-12)10-4-2-1-3-5-10/h1-8H,(H,17,18,19)
InChIKeyAAPNIIQJWGIYSK-UHFFFAOYSA-N
MW295.39 g/mol
LogP4.41
Rot. Bonds2

About 5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile

5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile (PubChem CID 106516124) has the molecular formula C15H9N3S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile
PubChem CID106516124
Molecular FormulaC15H9N3S2
Molecular Weight295.39 g/mol
Exact Mass295.02
IUPAC Name5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2cc(=S)nc(-c3ccccc3)[nH]2)s1
InChIInChI=1S/C15H9N3S2/c16-9-11-6-7-13(20-11)12-8-14(19)18-15(17-12)10-4-2-1-3-5-10/h1-8H,(H,17,18,19)
InChIKeyAAPNIIQJWGIYSK-UHFFFAOYSA-N
XLogP4.41
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-sulfanylidene-2-(trifluoromethyl)-1H-pyrimidin-6-yl]thiophene-2-carbonitrile
CID 106776757
6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106513843
6-(2,6-difluorophenyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106518283
6-(2-methyl-4-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106521446
5-(4-sulfanylidene-1H-pyridin-2-yl)thiophene-2-carbonitrile
CID 106516111
6-(4-methyl-3-pyridinyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106518926
6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106514190
2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106474965
5-[5-(5-cyanothiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
CID 11500375
5-(6-oxo-1H-pyrazin-2-yl)thiophene-2-carbonitrile
CID 106516140
2-(5-fluoro-2-pyridinyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106474903
5-(3-methoxyphenyl)thiophene-2-carbonitrile
CID 82078599

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile?
The IUPAC name of 5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile (CID 106516124) is 5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile is N#Cc1ccc(-c2cc(=S)nc(-c3ccccc3)[nH]2)s1.
What is the InChIKey of 5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile?
The InChIKey is AAPNIIQJWGIYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3S2/c16-9-11-6-7-13(20-11)12-8-14(19)18-15(17-12)10-4-2-1-3-5-10/h1-8H,(H,17,18,19).
What are the key properties of 5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile?
5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile has a molecular weight of 295.39 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 106516124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).