1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea

C24H24N2O3S — CID 42725637

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea
SMILESCSc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)C(C)c2ccccc2)cc1
InChIInChI=1S/C24H24N2O3S/c1-17(19-6-4-3-5-7-19)26(15-18-8-13-22-23(14-18)29-16-28-22)24(27)25-20-9-11-21(30-2)12-10-20/h3-14,17H,15-16H2,1-2H3,(H,25,27)
InChIKeyUVBKPOIQJFSRCF-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.93
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea (PubChem CID 42725637) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea
PubChem CID42725637
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea
SMILESCSc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)C(C)c2ccccc2)cc1
InChIInChI=1S/C24H24N2O3S/c1-17(19-6-4-3-5-7-19)26(15-18-8-13-22-23(14-18)29-16-28-22)24(27)25-20-9-11-21(30-2)12-10-20/h3-14,17H,15-16H2,1-2H3,(H,25,27)
InChIKeyUVBKPOIQJFSRCF-UHFFFAOYSA-N
XLogP5.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea
CID 42725590
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42725116
N-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)pyridine-4-carboxamide
CID 42776672
3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea
CID 42657009
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083
N-(1,3-benzodioxol-5-ylmethyl)-4-nitro-N-(1-phenylethyl)benzamide
CID 42724863
N-(1,3-benzodioxol-5-ylmethyl)-2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4172000
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
2-[acetyl(1-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161974
N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide
CID 42724864
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478
2-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-1-phenylethyl]amino]-2-oxoethoxy]-4-methylbenzoic acid
CID 124977413

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea (CID 42725637) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea is CSc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)C(C)c2ccccc2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea?
The InChIKey is UVBKPOIQJFSRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-17(19-6-4-3-5-7-19)26(15-18-8-13-22-23(14-18)29-16-28-22)24(27)25-20-9-11-21(30-2)12-10-20/h3-14,17H,15-16H2,1-2H3,(H,25,27).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea has a molecular weight of 420.53 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea is sourced from PubChem (CID 42725637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).