1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea

C16H19F3N2O3S — CID 97256676

IUPAC1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NC[C@H]1COC2(CCCC2)O1)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C16H19F3N2O3S/c17-16(18,19)25-13-6-2-1-5-12(13)21-14(22)20-9-11-10-23-15(24-11)7-3-4-8-15/h1-2,5-6,11H,3-4,7-10H2,(H2,20,21,22)/t11-/m0/s1
InChIKeyWNTWOEMJGOWKNE-NSHDSACASA-N
MW376.40 g/mol
LogP4.11
Rot. Bonds4

About 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea

1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 97256676) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID97256676
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Name1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NC[C@H]1COC2(CCCC2)O1)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C16H19F3N2O3S/c17-16(18,19)25-13-6-2-1-5-12(13)21-14(22)20-9-11-10-23-15(24-11)7-3-4-8-15/h1-2,5-6,11H,3-4,7-10H2,(H2,20,21,22)/t11-/m0/s1
InChIKeyWNTWOEMJGOWKNE-NSHDSACASA-N
XLogP4.11
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea (CID 97256676) is 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea is O=C(NC[C@H]1COC2(CCCC2)O1)Nc1ccccc1SC(F)(F)F.
What is the InChIKey of 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is WNTWOEMJGOWKNE-NSHDSACASA-N. The full InChI is InChI=1S/C16H19F3N2O3S/c17-16(18,19)25-13-6-2-1-5-12(13)21-14(22)20-9-11-10-23-15(24-11)7-3-4-8-15/h1-2,5-6,11H,3-4,7-10H2,(H2,20,21,22)/t11-/m0/s1.
What are the key properties of 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 376.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 97256676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).