1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

C15H19F3N2O4S — CID 166199992

IUPAC1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1OC(F)(F)F)NCC1CCCS(=O)(=O)C1
InChIInChI=1S/C15H19F3N2O4S/c16-15(17,18)24-13-6-2-1-5-12(13)9-20-14(21)19-8-11-4-3-7-25(22,23)10-11/h1-2,5-6,11H,3-4,7-10H2,(H2,19,20,21)
InChIKeyGDTSJNNDRDFJRB-UHFFFAOYSA-N
MW380.39 g/mol
LogP2.21
Rot. Bonds5

About 1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 166199992) has the molecular formula C15H19F3N2O4S and a molecular weight of 380.39 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID166199992
Molecular FormulaC15H19F3N2O4S
Molecular Weight380.39 g/mol
Exact Mass380.10
IUPAC Name1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1OC(F)(F)F)NCC1CCCS(=O)(=O)C1
InChIInChI=1S/C15H19F3N2O4S/c16-15(17,18)24-13-6-2-1-5-12(13)9-20-14(21)19-8-11-4-3-7-25(22,23)10-11/h1-2,5-6,11H,3-4,7-10H2,(H2,19,20,21)
InChIKeyGDTSJNNDRDFJRB-UHFFFAOYSA-N
XLogP2.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-bicyclo[4.1.0]heptanylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 166351575
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 51286450
1-(2-hydroxycyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 110933206
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111690443
1-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 146134402
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 166180149
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
1-amino-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119275621
1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 166180379
2-(1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 71858505
2-[(4aR,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 100897065
2-[(4aR,8aR)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 100897063

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (CID 166199992) is 1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is O=C(NCc1ccccc1OC(F)(F)F)NCC1CCCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is GDTSJNNDRDFJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4S/c16-15(17,18)24-13-6-2-1-5-12(13)9-20-14(21)19-8-11-4-3-7-25(22,23)10-11/h1-2,5-6,11H,3-4,7-10H2,(H2,19,20,21).
What are the key properties of 1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 380.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 166199992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).