4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione

C17H14N2S2 — CID 12830738

IUPAC4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione
SMILESCc1ccc(C2=NC(=S)NC(c3ccccc3)C2=S)cc1
InChIInChI=1S/C17H14N2S2/c1-11-7-9-13(10-8-11)15-16(20)14(18-17(21)19-15)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,18,21)
InChIKeyVRFZUXXKRWEISH-UHFFFAOYSA-N
MW310.45 g/mol
LogP3.78
Rot. Bonds2

About 4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione

4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione (PubChem CID 12830738) has the molecular formula C17H14N2S2 and a molecular weight of 310.45 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione
PubChem CID12830738
Molecular FormulaC17H14N2S2
Molecular Weight310.45 g/mol
Exact Mass310.06
IUPAC Name4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione
SMILESCc1ccc(C2=NC(=S)NC(c3ccccc3)C2=S)cc1
InChIInChI=1S/C17H14N2S2/c1-11-7-9-13(10-8-11)15-16(20)14(18-17(21)19-15)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,18,21)
InChIKeyVRFZUXXKRWEISH-UHFFFAOYSA-N
XLogP3.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione?
The IUPAC name of 4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione (CID 12830738) is 4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione.
What is the SMILES notation for 4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione?
The canonical SMILES for 4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione is Cc1ccc(C2=NC(=S)NC(c3ccccc3)C2=S)cc1.
What is the InChIKey of 4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione?
The InChIKey is VRFZUXXKRWEISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S2/c1-11-7-9-13(10-8-11)15-16(20)14(18-17(21)19-15)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,18,21).
What are the key properties of 4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione?
4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione has a molecular weight of 310.45 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-6-phenyl-1,6-dihydropyrimidine-2,5-dithione is sourced from PubChem (CID 12830738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).