4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile

C18H13N3S2 — CID 3005241

IUPAC4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)nc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C18H13N3S2/c19-11-15-17(22)20-16(14-9-5-2-6-10-14)21-18(15)23-12-13-7-3-1-4-8-13/h1-10H,12H2,(H,20,21,22)
InChIKeyNKHWMILPDOMLQQ-UHFFFAOYSA-N
MW335.46 g/mol
LogP4.97
Rot. Bonds4

About 4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile

4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 3005241) has the molecular formula C18H13N3S2 and a molecular weight of 335.46 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID3005241
Molecular FormulaC18H13N3S2
Molecular Weight335.46 g/mol
Exact Mass335.06
IUPAC Name4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)nc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C18H13N3S2/c19-11-15-17(22)20-16(14-9-5-2-6-10-14)21-18(15)23-12-13-7-3-1-4-8-13/h1-10H,12H2,(H,20,21,22)
InChIKeyNKHWMILPDOMLQQ-UHFFFAOYSA-N
XLogP4.97
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 3005241) is 4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile is N#Cc1c(SCc2ccccc2)nc(-c2ccccc2)[nH]c1=S.
What is the InChIKey of 4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is NKHWMILPDOMLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3S2/c19-11-15-17(22)20-16(14-9-5-2-6-10-14)21-18(15)23-12-13-7-3-1-4-8-13/h1-10H,12H2,(H,20,21,22).
What are the key properties of 4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile?
4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 335.46 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 3005241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).