1-[(3-methoxythiolan-3-yl)methyl]-3-(2-phenylethyl)urea

C15H22N2O2S — CID 71804940

IUPAC1-[(3-methoxythiolan-3-yl)methyl]-3-(2-phenylethyl)urea
SMILESCOC1(CNC(=O)NCCc2ccccc2)CCSC1
InChIInChI=1S/C15H22N2O2S/c1-19-15(8-10-20-12-15)11-17-14(18)16-9-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H2,16,17,18)
InChIKeyNQGGGBFVIXDBKB-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.05
Rot. Bonds6

About 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-phenylethyl)urea

1-[(3-methoxythiolan-3-yl)methyl]-3-(2-phenylethyl)urea (PubChem CID 71804940) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[(3-methoxythiolan-3-yl)methyl]-3-(2-phenylethyl)urea
PubChem CID71804940
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-[(3-methoxythiolan-3-yl)methyl]-3-(2-phenylethyl)urea
SMILESCOC1(CNC(=O)NCCc2ccccc2)CCSC1
InChIInChI=1S/C15H22N2O2S/c1-19-15(8-10-20-12-15)11-17-14(18)16-9-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H2,16,17,18)
InChIKeyNQGGGBFVIXDBKB-UHFFFAOYSA-N
XLogP2.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-Methoxythiolan-3-YL)methyl]-4-phenylbutanamide
CID 71804835
1-Benzyl-3-((3-methoxytetrahydrothiophen-3-yl)methyl)urea
CID 71804936
1-(2-Hydroxy-2-methyl-3-(methylthio)propyl)-3-phenethylurea
CID 71787247
1-Benzyl-3-(2-hydroxy-2-methyl-4-(methylthio)butyl)urea
CID 71787406
1-Benzhydryl-3-((3-methoxytetrahydrothiophen-3-yl)methyl)urea
CID 71804950
1-phenethyl-3-(2-((tetrahydro-2H-pyran-4-yl)thio)ethyl)urea
CID 86265250
N-{[(R)-3-methoxytetrahydro-3-thienyl]methyl}(benzylthio)acetamide
CID 97414636
2-(4-fluorophenyl)-N-((3-methoxytetrahydrothiophen-3-yl)methyl)acetamide
CID 71804827
1-[1-(2,5-Difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925069
1-[3-(3-Fluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925078
1-(4-Fluorobenzyl)-3-((3-methoxytetrahydrothiophen-3-yl)methyl)urea
CID 90584515
7-(2-fluorophenyl)-N-(2-methoxyethyl)-1,4-thiazepane-4-carboxamide
CID 90630383

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-phenylethyl)urea (CID 71804940) is 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-phenylethyl)urea is COC1(CNC(=O)NCCc2ccccc2)CCSC1.
What is the InChIKey of 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-phenylethyl)urea?
The InChIKey is NQGGGBFVIXDBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-19-15(8-10-20-12-15)11-17-14(18)16-9-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H2,16,17,18).
What are the key properties of 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-phenylethyl)urea?
1-[(3-methoxythiolan-3-yl)methyl]-3-(2-phenylethyl)urea has a molecular weight of 294.42 g/mol, XLogP of 2.05, 6 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-(2-phenylethyl)urea is sourced from PubChem (CID 71804940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).