2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione

C13H13FN2S2 — CID 106476635

IUPAC2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSc2cccc(F)c2)nc(=S)c1C
InChIInChI=1S/C13H13FN2S2/c1-8-9(2)15-12(16-13(8)17)7-18-11-5-3-4-10(14)6-11/h3-6H,7H2,1-2H3,(H,15,16,17)
InChIKeyNJVAKTQVYATNOD-UHFFFAOYSA-N
MW280.39 g/mol
LogP4.19
Rot. Bonds3

About 2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione

2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476635) has the molecular formula C13H13FN2S2 and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476635
Molecular FormulaC13H13FN2S2
Molecular Weight280.39 g/mol
Exact Mass280.05
IUPAC Name2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSc2cccc(F)c2)nc(=S)c1C
InChIInChI=1S/C13H13FN2S2/c1-8-9(2)15-12(16-13(8)17)7-18-11-5-3-4-10(14)6-11/h3-6H,7H2,1-2H3,(H,15,16,17)
InChIKeyNJVAKTQVYATNOD-UHFFFAOYSA-N
XLogP4.19
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
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 2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476635) is 2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(CSc2cccc(F)c2)nc(=S)c1C.
What is the InChIKey of 2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is NJVAKTQVYATNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S2/c1-8-9(2)15-12(16-13(8)17)7-18-11-5-3-4-10(14)6-11/h3-6H,7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 280.39 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).