2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione

C14H15FN2S2 — CID 106475461

IUPAC2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(CSc2ccccc2F)[nH]1
InChIInChI=1S/C14H15FN2S2/c1-9(2)11-7-14(18)17-13(16-11)8-19-12-6-4-3-5-10(12)15/h3-7,9H,8H2,1-2H3,(H,16,17,18)
InChIKeyYZPREEOGGRQVMK-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.69
Rot. Bonds4

About 2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione

2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475461) has the molecular formula C14H15FN2S2 and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475461
Molecular FormulaC14H15FN2S2
Molecular Weight294.42 g/mol
Exact Mass294.07
IUPAC Name2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(CSc2ccccc2F)[nH]1
InChIInChI=1S/C14H15FN2S2/c1-9(2)11-7-14(18)17-13(16-11)8-19-12-6-4-3-5-10(12)15/h3-7,9H,8H2,1-2H3,(H,16,17,18)
InChIKeyYZPREEOGGRQVMK-UHFFFAOYSA-N
XLogP4.69
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.69
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

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-[(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]-1H-pyrimidine-6-thione
CID 106476363
2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476482

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475461) is 2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(CSc2ccccc2F)[nH]1.
What is the InChIKey of 2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is YZPREEOGGRQVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2S2/c1-9(2)11-7-14(18)17-13(16-11)8-19-12-6-4-3-5-10(12)15/h3-7,9H,8H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 294.42 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)sulfanylmethyl]-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).