S-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate

C18H21FN4O2S — CID 118191153

IUPACS-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate
SMILESCOc1nccc(N2CCC(N(C)C(=O)Sc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C18H21FN4O2S/c1-22(18(24)26-15-5-3-13(19)4-6-15)14-8-11-23(12-9-14)16-7-10-20-17(21-16)25-2/h3-7,10,14H,8-9,11-12H2,1-2H3
InChIKeyLBAAROPQVXTNKI-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.44
Rot. Bonds4

About S-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate

S-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate (PubChem CID 118191153) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is S-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate.

Molecular Properties

Compound NameS-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate
PubChem CID118191153
Molecular FormulaC18H21FN4O2S
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC NameS-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate
SMILESCOc1nccc(N2CCC(N(C)C(=O)Sc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C18H21FN4O2S/c1-22(18(24)26-15-5-3-13(19)4-6-15)14-8-11-23(12-9-14)16-7-10-20-17(21-16)25-2/h3-7,10,14H,8-9,11-12H2,1-2H3
InChIKeyLBAAROPQVXTNKI-UHFFFAOYSA-N
XLogP3.44
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.44
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

tert-butyl N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]carbamate
CID 71301860
N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]cyclopropanecarboxamide
CID 171328377
1-(2-methoxypyrimidin-4-yl)-N-methyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine
CID 118190332
2-[2-[[(aminomethylideneamino)methylideneamino]methyl]pyrrolidin-1-yl]-N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylacetamide
CID 144864037
1,1,3-trimethyl-3-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]urea
CID 166603310
5-(2-methoxypyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl chloride
CID 155273088
4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile
CID 118190217
[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]methanone
CID 146237518
N-[1-(4-fluorophenyl)piperidin-4-yl]-3-hydroxy-4-methoxy-N-methylpyridine-2-carboxamide
CID 166309265
[(3S)-3-(5-fluoro-3,4-dihydropyridin-3-yl)-3,4-dihydropyrazol-2-yl]-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]methanone
CID 134536506
1-[(3,5-dimethoxyphenyl)methyl]-1-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]hydrazine
CID 122643476
tert-butyl N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 66798728

Frequently Asked Questions

What is the IUPAC name of S-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate?
The IUPAC name of S-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate (CID 118191153) is S-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate.
What is the SMILES notation for S-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate?
The canonical SMILES for S-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate is COc1nccc(N2CCC(N(C)C(=O)Sc3ccc(F)cc3)CC2)n1.
What is the InChIKey of S-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate?
The InChIKey is LBAAROPQVXTNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2S/c1-22(18(24)26-15-5-3-13(19)4-6-15)14-8-11-23(12-9-14)16-7-10-20-17(21-16)25-2/h3-7,10,14H,8-9,11-12H2,1-2H3.
What are the key properties of S-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate?
S-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate has a molecular weight of 376.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-fluorophenyl) N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamothioate is sourced from PubChem (CID 118191153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).