3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea

C17H13F9N4O3S — CID 87382535

IUPAC3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea
SMILESCN(Sc1ccc(C(F)(F)F)cc1)C(=O)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1
InChIInChI=1S/C17H13F9N4O3S/c1-30(34-10-4-2-9(3-5-10)17(24,25)26)14(31)29-13-27-11(32-7-15(18,19)20)6-12(28-13)33-8-16(21,22)23/h2-6H,7-8H2,1H3,(H,27,28,29,31)
InChIKeyNEBMISVPJRBTSG-UHFFFAOYSA-N
MW524.37 g/mol
LogP5.55
Rot. Bonds7

About 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea

3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea (PubChem CID 87382535) has the molecular formula C17H13F9N4O3S and a molecular weight of 524.37 g/mol. Its IUPAC name is 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea.

Molecular Properties

Compound Name3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea
PubChem CID87382535
Molecular FormulaC17H13F9N4O3S
Molecular Weight524.37 g/mol
Exact Mass524.06
IUPAC Name3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea
SMILESCN(Sc1ccc(C(F)(F)F)cc1)C(=O)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1
InChIInChI=1S/C17H13F9N4O3S/c1-30(34-10-4-2-9(3-5-10)17(24,25)26)14(31)29-13-27-11(32-7-15(18,19)20)6-12(28-13)33-8-16(21,22)23/h2-6H,7-8H2,1H3,(H,27,28,29,31)
InChIKeyNEBMISVPJRBTSG-UHFFFAOYSA-N
XLogP5.55
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.37
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea
CID 157473255
1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea
CID 90141533
1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-chlorothiophen-2-yl)urea
CID 90141509
[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol
CID 162556430
N-methyl-4-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566189
6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 55509070
1-[4-[hydroxy(methoxy)amino]phenyl]-3-[4-(2,2,2-trifluoroethoxy)-6-(2,2,2-trifluoroethylphosphanyl)pyrimidin-2-yl]urea
CID 143790021
4-chloro-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 87442280
methyl 4-cyano-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate
CID 138584566
2-methyl-2-[methyl-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
CID 120518819
6-methyl-2-(methylamino)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide
CID 136539684
1-[(3,4-dimethoxyphenyl)methyl]-1-methyl-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]urea
CID 47041277

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea?
The IUPAC name of 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea (CID 87382535) is 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea.
What is the SMILES notation for 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea?
The canonical SMILES for 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea is CN(Sc1ccc(C(F)(F)F)cc1)C(=O)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1.
What is the InChIKey of 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea?
The InChIKey is NEBMISVPJRBTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F9N4O3S/c1-30(34-10-4-2-9(3-5-10)17(24,25)26)14(31)29-13-27-11(32-7-15(18,19)20)6-12(28-13)33-8-16(21,22)23/h2-6H,7-8H2,1H3,(H,27,28,29,31).
What are the key properties of 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea?
3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea has a molecular weight of 524.37 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylurea is sourced from PubChem (CID 87382535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).