5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione

C18H12N2S2 — CID 39146845

IUPAC5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione
SMILESS=c1[nH]cnc2scc(-c3ccc(-c4ccccc4)cc3)c12
InChIInChI=1S/C18H12N2S2/c21-17-16-15(10-22-18(16)20-11-19-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,19,20,21)
InChIKeyVLLYZZQOILUXAR-UHFFFAOYSA-N
MW320.44 g/mol
LogP5.69
Rot. Bonds2

About 5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione

5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione (PubChem CID 39146845) has the molecular formula C18H12N2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione
PubChem CID39146845
Molecular FormulaC18H12N2S2
Molecular Weight320.44 g/mol
Exact Mass320.04
IUPAC Name5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione
SMILESS=c1[nH]cnc2scc(-c3ccc(-c4ccccc4)cc3)c12
InChIInChI=1S/C18H12N2S2/c21-17-16-15(10-22-18(16)20-11-19-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,19,20,21)
InChIKeyVLLYZZQOILUXAR-UHFFFAOYSA-N
XLogP5.69
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-phenylthieno[2,3-d]pyrimidine;5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 161450976
5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 727600
[4-(4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl)phenyl]boronic acid
CID 167730220
4-iodo-5-phenylthieno[2,3-d]pyrimidine
CID 147258357
4-methyl-5-phenylthieno[2,3-d]pyrimidine
CID 118145924
3-amino-5-(4-phenylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 853231
4-chloro-5-phenylthieno[2,3-d]pyrimidine;ethane
CID 144926094
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
2-tert-butyl-5-phenylthieno[2,3-d][1,3]thiazine-4-thione
CID 53364475
7-phenylthieno[2,3-b]pyrazine
CID 102204440
5-phenyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
CID 3151763
6-methyl-4-(4-methylphenyl)-3-phenylthieno[2,3-b]pyridine
CID 141284004

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione?
The IUPAC name of 5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione (CID 39146845) is 5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione is S=c1[nH]cnc2scc(-c3ccc(-c4ccccc4)cc3)c12.
What is the InChIKey of 5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione?
The InChIKey is VLLYZZQOILUXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2S2/c21-17-16-15(10-22-18(16)20-11-19-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,19,20,21).
What are the key properties of 5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione?
5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione has a molecular weight of 320.44 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 39146845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).