S-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate

C19H12F2N2O2S2 — CID 5074243

IUPACS-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate
SMILESCc1cc(SC(=O)c2ccc(F)cc2)nc(SC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C19H12F2N2O2S2/c1-11-10-16(26-17(24)12-2-6-14(20)7-3-12)23-19(22-11)27-18(25)13-4-8-15(21)9-5-13/h2-10H,1H3
InChIKeySSTCALYRDZOLCN-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.93
Rot. Bonds4

About S-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate

S-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate (PubChem CID 5074243) has the molecular formula C19H12F2N2O2S2 and a molecular weight of 402.45 g/mol. Its IUPAC name is S-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate.

Molecular Properties

Compound NameS-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate
PubChem CID5074243
Molecular FormulaC19H12F2N2O2S2
Molecular Weight402.45 g/mol
Exact Mass402.03
IUPAC NameS-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate
SMILESCc1cc(SC(=O)c2ccc(F)cc2)nc(SC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C19H12F2N2O2S2/c1-11-10-16(26-17(24)12-2-6-14(20)7-3-12)23-19(22-11)27-18(25)13-4-8-15(21)9-5-13/h2-10H,1H3
InChIKeySSTCALYRDZOLCN-UHFFFAOYSA-N
XLogP4.93
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide
CID 664776
4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one
CID 40663094
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-fluorobenzamide
CID 24591939
4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide
CID 3404157
4-chloro-2-(4-fluorophenyl)-6-methylpyrimidine
CID 23362081
2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid
CID 22299989
N-[4-chloro-6-methyl-2-(methylamino)-3-pyridinyl]-4-fluorobenzamide
CID 90989113
2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135924675
N-cyclohexyl-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51364986
(3,6-dimethylpyridazin-4-yl)-(4-fluorophenyl)methanone
CID 105078698
triethyl-[2-(4-fluorophenyl)-2-oxoethyl]azanium
CID 19862916
2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide
CID 864753

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate?
The IUPAC name of S-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate (CID 5074243) is S-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate.
What is the SMILES notation for S-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate?
The canonical SMILES for S-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate is Cc1cc(SC(=O)c2ccc(F)cc2)nc(SC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of S-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate?
The InChIKey is SSTCALYRDZOLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N2O2S2/c1-11-10-16(26-17(24)12-2-6-14(20)7-3-12)23-19(22-11)27-18(25)13-4-8-15(21)9-5-13/h2-10H,1H3.
What are the key properties of S-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate?
S-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate has a molecular weight of 402.45 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-fluorobenzoyl)sulfanyl-6-methylpyrimidin-4-yl] 4-fluorobenzenecarbothioate is sourced from PubChem (CID 5074243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).