1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea

C15H20F3N3O4S — CID 132972743

IUPAC1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
SMILESCC1CCC(NC(=O)NCc2ccnc(OCC(F)(F)F)c2)CS1(=O)=O
InChIInChI=1S/C15H20F3N3O4S/c1-10-2-3-12(8-26(10,23)24)21-14(22)20-7-11-4-5-19-13(6-11)25-9-15(16,17)18/h4-6,10,12H,2-3,7-9H2,1H3,(H2,20,21,22)
InChIKeyUSZBPJXCBNITDP-UHFFFAOYSA-N
MW395.40 g/mol
LogP1.79
Rot. Bonds5

About 1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea

1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea (PubChem CID 132972743) has the molecular formula C15H20F3N3O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is 1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
PubChem CID132972743
Molecular FormulaC15H20F3N3O4S
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC Name1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
SMILESCC1CCC(NC(=O)NCc2ccnc(OCC(F)(F)F)c2)CS1(=O)=O
InChIInChI=1S/C15H20F3N3O4S/c1-10-2-3-12(8-26(10,23)24)21-14(22)20-7-11-4-5-19-13(6-11)25-9-15(16,17)18/h4-6,10,12H,2-3,7-9H2,1H3,(H2,20,21,22)
InChIKeyUSZBPJXCBNITDP-UHFFFAOYSA-N
XLogP1.79
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea with MolForge

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111142228
1-(1-bicyclo[1.1.1]pentanyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 162524382
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 171787434
3,3-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclobutane-1-carboxamide
CID 178036152
methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
1-(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 171787331
1-amino-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119847030
2-hydroxy-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopentane-1-carboxamide
CID 110014086
1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 155043342
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]spiro[2.3]hexane-5-carboxamide
CID 178036109
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyridine-4-carboxamide
CID 39503685
N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide
CID 39502934

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The IUPAC name of 1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea (CID 132972743) is 1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea is CC1CCC(NC(=O)NCc2ccnc(OCC(F)(F)F)c2)CS1(=O)=O.
What is the InChIKey of 1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
The InChIKey is USZBPJXCBNITDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O4S/c1-10-2-3-12(8-26(10,23)24)21-14(22)20-7-11-4-5-19-13(6-11)25-9-15(16,17)18/h4-6,10,12H,2-3,7-9H2,1H3,(H2,20,21,22).
What are the key properties of 1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?
1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea has a molecular weight of 395.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 132972743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).