5-amino-4,6-diphenyl-1H-pyrimidine-2-thione

C16H13N3S — CID 134946748

IUPAC5-amino-4,6-diphenyl-1H-pyrimidine-2-thione
SMILESNc1c(-c2ccccc2)nc(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C16H13N3S/c17-13-14(11-7-3-1-4-8-11)18-16(20)19-15(13)12-9-5-2-6-10-12/h1-10H,17H2,(H,18,19,20)
InChIKeyVCGZCRBRVAIORC-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.06
Rot. Bonds2

About 5-amino-4,6-diphenyl-1H-pyrimidine-2-thione

5-amino-4,6-diphenyl-1H-pyrimidine-2-thione (PubChem CID 134946748) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 5-amino-4,6-diphenyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-amino-4,6-diphenyl-1H-pyrimidine-2-thione
PubChem CID134946748
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name5-amino-4,6-diphenyl-1H-pyrimidine-2-thione
SMILESNc1c(-c2ccccc2)nc(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C16H13N3S/c17-13-14(11-7-3-1-4-8-11)18-16(20)19-15(13)12-9-5-2-6-10-12/h1-10H,17H2,(H,18,19,20)
InChIKeyVCGZCRBRVAIORC-UHFFFAOYSA-N
XLogP4.06
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4,6-diphenyl-1H-pyrimidine-2-thione?
The IUPAC name of 5-amino-4,6-diphenyl-1H-pyrimidine-2-thione (CID 134946748) is 5-amino-4,6-diphenyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 5-amino-4,6-diphenyl-1H-pyrimidine-2-thione?
The canonical SMILES for 5-amino-4,6-diphenyl-1H-pyrimidine-2-thione is Nc1c(-c2ccccc2)nc(=S)[nH]c1-c1ccccc1.
What is the InChIKey of 5-amino-4,6-diphenyl-1H-pyrimidine-2-thione?
The InChIKey is VCGZCRBRVAIORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c17-13-14(11-7-3-1-4-8-11)18-16(20)19-15(13)12-9-5-2-6-10-12/h1-10H,17H2,(H,18,19,20).
What are the key properties of 5-amino-4,6-diphenyl-1H-pyrimidine-2-thione?
5-amino-4,6-diphenyl-1H-pyrimidine-2-thione has a molecular weight of 279.37 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4,6-diphenyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 134946748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).