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

C14H16N2S2 — CID 106476940

IUPAC5-ethyl-6-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CSc2ccccc2)nc1=S
InChIInChI=1S/C14H16N2S2/c1-3-12-10(2)15-13(16-14(12)17)9-18-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,16,17)
InChIKeyUCJGIBBGEXLMBH-UHFFFAOYSA-N
MW276.43 g/mol
LogP4.30
Rot. Bonds4

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

5-ethyl-6-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106476940) has the molecular formula C14H16N2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106476940
Molecular FormulaC14H16N2S2
Molecular Weight276.43 g/mol
Exact Mass276.08
IUPAC Name5-ethyl-6-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CSc2ccccc2)nc1=S
InChIInChI=1S/C14H16N2S2/c1-3-12-10(2)15-13(16-14(12)17)9-18-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,16,17)
InChIKeyUCJGIBBGEXLMBH-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'}

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Related Compounds

2-[(3-fluorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475095
2-[(2-fluorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475207
2-[(4-fluorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475248
2-[(3-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475350
2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475461
2-[(4-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475503
6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
CID 106475858
6-tert-butyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
CID 106475968
6-tert-butyl-2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
CID 106476007
6-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
CID 106476112
6-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
CID 106476212
2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476635

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106476940) is 5-ethyl-6-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(CSc2ccccc2)nc1=S.
What is the InChIKey of 5-ethyl-6-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is UCJGIBBGEXLMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S2/c1-3-12-10(2)15-13(16-14(12)17)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 5-ethyl-6-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione?
5-ethyl-6-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 5-ethyl-6-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).