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

C14H20N2O2S — CID 71804937

IUPAC1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea
SMILESCOC1(CNC(=O)Nc2ccccc2C)CCSC1
InChIInChI=1S/C14H20N2O2S/c1-11-5-3-4-6-12(11)16-13(17)15-9-14(18-2)7-8-19-10-14/h3-6H,7-10H2,1-2H3,(H2,15,16,17)
InChIKeySBYIMLMIYYSDGA-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.64
Rot. Bonds4

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

1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea (PubChem CID 71804937) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea
PubChem CID71804937
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea
SMILESCOC1(CNC(=O)Nc2ccccc2C)CCSC1
InChIInChI=1S/C14H20N2O2S/c1-11-5-3-4-6-12(11)16-13(17)15-9-14(18-2)7-8-19-10-14/h3-6H,7-10H2,1-2H3,(H2,15,16,17)
InChIKeySBYIMLMIYYSDGA-UHFFFAOYSA-N
XLogP2.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 71804938
1-(2,3-dimethoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 71804947
N-[(3-methoxythiolan-3-yl)methyl]-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 90584491
1-(4-methoxyphenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 71804942
1-[(4-methoxythian-4-yl)methyl]-3-(3-methylphenyl)urea
CID 91816850
N-[(3-methoxythiolan-3-yl)methyl]-3,3-diphenylpropanamide
CID 90584333
N-[[(3S)-3-methoxythiolan-3-yl]methyl]naphthalene-1-carboxamide
CID 97414613
N-[(3-methoxythiolan-3-yl)methyl]-2-(4-phenylphenyl)acetamide
CID 90584326
2-(2-methoxyphenoxy)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]acetamide
CID 97414634
N'-(3-fluoro-4-methylphenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide
CID 97414772
2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxythiolan-3-yl)methyl]acetamide
CID 90584319
N'-(3-methoxyphenyl)-N-[(3-methoxythiolan-3-yl)methyl]oxamide
CID 90584455

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea (CID 71804937) is 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea is COC1(CNC(=O)Nc2ccccc2C)CCSC1.
What is the InChIKey of 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea?
The InChIKey is SBYIMLMIYYSDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11-5-3-4-6-12(11)16-13(17)15-9-14(18-2)7-8-19-10-14/h3-6H,7-10H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea?
1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea has a molecular weight of 280.39 g/mol, XLogP of 2.64, 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-(2-methylphenyl)urea is sourced from PubChem (CID 71804937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).