1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea

C16H24N2O2S — CID 131892608

IUPAC1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea
SMILESCCN(CC1CCCCO1)C(=O)Nc1ccccc1SC
InChIInChI=1S/C16H24N2O2S/c1-3-18(12-13-8-6-7-11-20-13)16(19)17-14-9-4-5-10-15(14)21-2/h4-5,9-10,13H,3,6-8,11-12H2,1-2H3,(H,17,19)
InChIKeyPIOAIUCYDNFLTC-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.83
Rot. Bonds5

About 1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea

1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea (PubChem CID 131892608) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea
PubChem CID131892608
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea
SMILESCCN(CC1CCCCO1)C(=O)Nc1ccccc1SC
InChIInChI=1S/C16H24N2O2S/c1-3-18(12-13-8-6-7-11-20-13)16(19)17-14-9-4-5-10-15(14)21-2/h4-5,9-10,13H,3,6-8,11-12H2,1-2H3,(H,17,19)
InChIKeyPIOAIUCYDNFLTC-UHFFFAOYSA-N
XLogP3.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium
CID 9104939
N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide
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3-(2-ethylsulfanylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
CID 97436140
3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
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1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92967958
1-ethyl-1-[[(2S)-oxan-2-yl]methyl]-3-(3-sulfamoylphenyl)urea
CID 97271790
methyl N-[3-[[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate
CID 95314849
1-benzyl-3-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)urea
CID 47070305
N-[2-[[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]ethyl]-2-fluorobenzamide
CID 95762744
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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea?
The IUPAC name of 1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea (CID 131892608) is 1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea.
What is the SMILES notation for 1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea?
The canonical SMILES for 1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea is CCN(CC1CCCCO1)C(=O)Nc1ccccc1SC.
What is the InChIKey of 1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea?
The InChIKey is PIOAIUCYDNFLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-18(12-13-8-6-7-11-20-13)16(19)17-14-9-4-5-10-15(14)21-2/h4-5,9-10,13H,3,6-8,11-12H2,1-2H3,(H,17,19).
What are the key properties of 1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea?
1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea has a molecular weight of 308.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea is sourced from PubChem (CID 131892608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).