6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione

C14H16N2S2 — CID 106478199

IUPAC6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(CSc2ccccc2)nc(=S)c1C
InChIInChI=1S/C14H16N2S2/c1-3-12-10(2)14(17)16-13(15-12)9-18-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,16,17)
InChIKeyZLJRSMXCBUIRJC-UHFFFAOYSA-N
MW276.43 g/mol
LogP4.30
Rot. Bonds4

About 6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione

6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106478199) has the molecular formula C14H16N2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106478199
Molecular FormulaC14H16N2S2
Molecular Weight276.43 g/mol
Exact Mass276.08
IUPAC Name6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(CSc2ccccc2)nc(=S)c1C
InChIInChI=1S/C14H16N2S2/c1-3-12-10(2)14(17)16-13(15-12)9-18-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,16,17)
InChIKeyZLJRSMXCBUIRJC-UHFFFAOYSA-N
XLogP4.30
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106478199) is 6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione is CCc1[nH]c(CSc2ccccc2)nc(=S)c1C.
What is the InChIKey of 6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is ZLJRSMXCBUIRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S2/c1-3-12-10(2)14(17)16-13(15-12)9-18-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,16,17).
What are the key properties of 6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione?
6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 276.43 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).