6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione

C15H17FN2S2 — CID 106475858

IUPAC6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CSc2cccc(F)c2)[nH]1
InChIInChI=1S/C15H17FN2S2/c1-15(2,3)12-8-14(19)18-13(17-12)9-20-11-6-4-5-10(16)7-11/h4-8H,9H2,1-3H3,(H,17,18,19)
InChIKeyFDHOKWPPQFRVRM-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.87
Rot. Bonds3

About 6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione

6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione (PubChem CID 106475858) has the molecular formula C15H17FN2S2 and a molecular weight of 308.45 g/mol. Its IUPAC name is 6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
PubChem CID106475858
Molecular FormulaC15H17FN2S2
Molecular Weight308.45 g/mol
Exact Mass308.08
IUPAC Name6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CSc2cccc(F)c2)[nH]1
InChIInChI=1S/C15H17FN2S2/c1-15(2,3)12-8-14(19)18-13(17-12)9-20-11-6-4-5-10(16)7-11/h4-8H,9H2,1-3H3,(H,17,18,19)
InChIKeyFDHOKWPPQFRVRM-UHFFFAOYSA-N
XLogP4.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.87
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

N'-tert-butyl-2-(4-fluorophenyl)sulfanylethanimidamide
CID 66065740
N'-tert-butyl-2-(3-fluorophenyl)sulfanylethanimidamide
CID 66070263
N'-tert-butyl-2-(2-fluorophenyl)sulfanylethanimidamide
CID 66083457
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-[(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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione (CID 106475858) is 6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(CSc2cccc(F)c2)[nH]1.
What is the InChIKey of 6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione?
The InChIKey is FDHOKWPPQFRVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2S2/c1-15(2,3)12-8-14(19)18-13(17-12)9-20-11-6-4-5-10(16)7-11/h4-8H,9H2,1-3H3,(H,17,18,19).
What are the key properties of 6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione?
6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione has a molecular weight of 308.45 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).