3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea

C16H24N2O2S — CID 91905731

IUPAC3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea
SMILESCCCN(CC1CCOC1)C(=O)Nc1cccc(SC)c1
InChIInChI=1S/C16H24N2O2S/c1-3-8-18(11-13-7-9-20-12-13)16(19)17-14-5-4-6-15(10-14)21-2/h4-6,10,13H,3,7-9,11-12H2,1-2H3,(H,17,19)
InChIKeyZWIPDSIYCFLZBU-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.69
Rot. Bonds6

About 3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea

3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea (PubChem CID 91905731) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea.

Molecular Properties

Compound Name3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea
PubChem CID91905731
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea
SMILESCCCN(CC1CCOC1)C(=O)Nc1cccc(SC)c1
InChIInChI=1S/C16H24N2O2S/c1-3-8-18(11-13-7-9-20-12-13)16(19)17-14-5-4-6-15(10-14)21-2/h4-6,10,13H,3,7-9,11-12H2,1-2H3,(H,17,19)
InChIKeyZWIPDSIYCFLZBU-UHFFFAOYSA-N
XLogP3.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea?
The IUPAC name of 3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea (CID 91905731) is 3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea.
What is the SMILES notation for 3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea?
The canonical SMILES for 3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea is CCCN(CC1CCOC1)C(=O)Nc1cccc(SC)c1.
What is the InChIKey of 3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea?
The InChIKey is ZWIPDSIYCFLZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-8-18(11-13-7-9-20-12-13)16(19)17-14-5-4-6-15(10-14)21-2/h4-6,10,13H,3,7-9,11-12H2,1-2H3,(H,17,19).
What are the key properties of 3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea?
3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea has a molecular weight of 308.45 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylphenyl)-1-(oxolan-3-ylmethyl)-1-propylurea is sourced from PubChem (CID 91905731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).