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

C13H13FN2S2 — CID 106476212

IUPAC6-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CSc2ccccc2F)[nH]1
InChIInChI=1S/C13H13FN2S2/c1-2-9-7-13(17)16-12(15-9)8-18-11-6-4-3-5-10(11)14/h3-7H,2,8H2,1H3,(H,15,16,17)
InChIKeyYVLRHAAMCNBPQN-UHFFFAOYSA-N
MW280.39 g/mol
LogP4.13
Rot. Bonds4

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

6-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione (PubChem CID 106476212) has the molecular formula C13H13FN2S2 and a molecular weight of 280.39 g/mol. Its IUPAC name is 6-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
PubChem CID106476212
Molecular FormulaC13H13FN2S2
Molecular Weight280.39 g/mol
Exact Mass280.05
IUPAC Name6-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CSc2ccccc2F)[nH]1
InChIInChI=1S/C13H13FN2S2/c1-2-9-7-13(17)16-12(15-9)8-18-11-6-4-3-5-10(11)14/h3-7H,2,8H2,1H3,(H,15,16,17)
InChIKeyYVLRHAAMCNBPQN-UHFFFAOYSA-N
XLogP4.13
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 54.13
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

(2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide
CID 143836929
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
2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476363

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione (CID 106476212) is 6-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione is CCc1cc(=S)nc(CSc2ccccc2F)[nH]1.
What is the InChIKey of 6-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione?
The InChIKey is YVLRHAAMCNBPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S2/c1-2-9-7-13(17)16-12(15-9)8-18-11-6-4-3-5-10(11)14/h3-7H,2,8H2,1H3,(H,15,16,17).
What are the key properties of 6-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione?
6-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione has a molecular weight of 280.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).