1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

C14H17F3N2O2S — CID 71804948

IUPAC1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOC1(CNC(=O)Nc2ccc(C(F)(F)F)cc2)CCSC1
InChIInChI=1S/C14H17F3N2O2S/c1-21-13(6-7-22-9-13)8-18-12(20)19-11-4-2-10(3-5-11)14(15,16)17/h2-5H,6-9H2,1H3,(H2,18,19,20)
InChIKeyWVXRYBSUDMRWGB-UHFFFAOYSA-N
MW334.36 g/mol
LogP3.35
Rot. Bonds4

About 1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 71804948) has the molecular formula C14H17F3N2O2S and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID71804948
Molecular FormulaC14H17F3N2O2S
Molecular Weight334.36 g/mol
Exact Mass334.10
IUPAC Name1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOC1(CNC(=O)Nc2ccc(C(F)(F)F)cc2)CCSC1
InChIInChI=1S/C14H17F3N2O2S/c1-21-13(6-7-22-9-13)8-18-12(20)19-11-4-2-10(3-5-11)14(15,16)17/h2-5H,6-9H2,1H3,(H2,18,19,20)
InChIKeyWVXRYBSUDMRWGB-UHFFFAOYSA-N
XLogP3.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 71804948) is 1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is COC1(CNC(=O)Nc2ccc(C(F)(F)F)cc2)CCSC1.
What is the InChIKey of 1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is WVXRYBSUDMRWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2S/c1-21-13(6-7-22-9-13)8-18-12(20)19-11-4-2-10(3-5-11)14(15,16)17/h2-5H,6-9H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 334.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxythiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71804948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).