carbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C18H23F5N6O6S2 — CID 174796431

IUPACcarbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C.NC(=O)NS(=O)(=O)NC(N)=O
InChIInChI=1S/C16H17F5N2O2S.C2H6N4O4S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14;3-1(7)5-11(9,10)6-2(4)8/h7,13H,4-6H2,1-3H3;(H3,3,5,7)(H3,4,6,8)
InChIKeyVHLMVMUYNHHWRQ-UHFFFAOYSA-N
MW578.54 g/mol
LogP2.08
Rot. Bonds7

About carbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

carbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 174796431) has the molecular formula C18H23F5N6O6S2 and a molecular weight of 578.54 g/mol. Its IUPAC name is carbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namecarbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID174796431
Molecular FormulaC18H23F5N6O6S2
Molecular Weight578.54 g/mol
Exact Mass578.10
IUPAC Namecarbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C.NC(=O)NS(=O)(=O)NC(N)=O
InChIInChI=1S/C16H17F5N2O2S.C2H6N4O4S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14;3-1(7)5-11(9,10)6-2(4)8/h7,13H,4-6H2,1-3H3;(H3,3,5,7)(H3,4,6,8)
InChIKeyVHLMVMUYNHHWRQ-UHFFFAOYSA-N
XLogP2.08
TPSA195.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.54
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of carbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of carbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 174796431) is carbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for carbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for carbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C.NC(=O)NS(=O)(=O)NC(N)=O.
What is the InChIKey of carbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is VHLMVMUYNHHWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5N2O2S.C2H6N4O4S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14;3-1(7)5-11(9,10)6-2(4)8/h7,13H,4-6H2,1-3H3;(H3,3,5,7)(H3,4,6,8).
What are the key properties of carbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
carbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 578.54 g/mol, XLogP of 2.08, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 174796431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).