6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol

C15H15F6N3O2S2 — CID 138721523

IUPAC6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol
SMILESCCS(=O)(=O)c1cccnc1C1=CC(S)N(CC(F)(F)C(F)C(F)(F)F)C=N1
InChIInChI=1S/C15H15F6N3O2S2/c1-2-28(25,26)10-4-3-5-22-12(10)9-6-11(27)24(8-23-9)7-14(17,18)13(16)15(19,20)21/h3-6,8,11,13,27H,2,7H2,1H3
InChIKeyBKADANNKSAXDHK-UHFFFAOYSA-N
MW447.43 g/mol
LogP3.35
Rot. Bonds6

About 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol

6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol (PubChem CID 138721523) has the molecular formula C15H15F6N3O2S2 and a molecular weight of 447.43 g/mol. Its IUPAC name is 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol.

Molecular Properties

Compound Name6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol
PubChem CID138721523
Molecular FormulaC15H15F6N3O2S2
Molecular Weight447.43 g/mol
Exact Mass447.05
IUPAC Name6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol
SMILESCCS(=O)(=O)c1cccnc1C1=CC(S)N(CC(F)(F)C(F)C(F)(F)F)C=N1
InChIInChI=1S/C15H15F6N3O2S2/c1-2-28(25,26)10-4-3-5-22-12(10)9-6-11(27)24(8-23-9)7-14(17,18)13(16)15(19,20)21/h3-6,8,11,13,27H,2,7H2,1H3
InChIKeyBKADANNKSAXDHK-UHFFFAOYSA-N
XLogP3.35
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethylsulfonyl-2-pyridinyl)-6-phenylpyridazine
CID 138603848
2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine
CID 134166732
N-(2,2-difluoropropyl)-6-(3-ethylsulfonyl-2-pyridinyl)pyridin-3-amine
CID 159537854
6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one
CID 121264763
6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one
CID 121264803
2-[3-(difluoromethyl)pyrrolidin-1-yl]-3-ethylsulfonylpyridine
CID 154780352
3-ethylsulfonyl-2-[1-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]pyridine
CID 126736116
3-(3-ethylsulfonyl-2-pyridinyl)-6-(2,2,2-trichloroethoxy)pyridazine
CID 129177650
3-(2,2-difluoropropoxy)-6-(3-ethylsulfonyl-2-pyridinyl)-5-methyl-1H-pyridazin-2-ium 2-oxide
CID 158344234
5-(1,1-difluoroethyl)-2-(3-ethylsulfonyl-2-pyridinyl)-1-methylbenzimidazole
CID 90275847
2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole
CID 118581574
(3-ethylsulfonyl-2-pyridinyl)methanamine
CID 146050328

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol?
The IUPAC name of 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol (CID 138721523) is 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol.
What is the SMILES notation for 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol?
The canonical SMILES for 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol is CCS(=O)(=O)c1cccnc1C1=CC(S)N(CC(F)(F)C(F)C(F)(F)F)C=N1.
What is the InChIKey of 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol?
The InChIKey is BKADANNKSAXDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6N3O2S2/c1-2-28(25,26)10-4-3-5-22-12(10)9-6-11(27)24(8-23-9)7-14(17,18)13(16)15(19,20)21/h3-6,8,11,13,27H,2,7H2,1H3.
What are the key properties of 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol?
6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol has a molecular weight of 447.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol is sourced from PubChem (CID 138721523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).