1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea

C17H18N2O4S — CID 95351385

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea
SMILESO=C(NCC[S@@](=O)c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O4S/c20-17(18-8-9-24(21)14-4-2-1-3-5-14)19-11-13-6-7-15-16(10-13)23-12-22-15/h1-7,10H,8-9,11-12H2,(H2,18,19,20)/t24-/m1/s1
InChIKeyTWGQKLAEOSGFRG-XMMPIXPASA-N
MW346.41 g/mol
LogP2.02
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea (PubChem CID 95351385) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea
PubChem CID95351385
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea
SMILESO=C(NCC[S@@](=O)c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O4S/c20-17(18-8-9-24(21)14-4-2-1-3-5-14)19-11-13-6-7-15-16(10-13)23-12-22-15/h1-7,10H,8-9,11-12H2,(H2,18,19,20)/t24-/m1/s1
InChIKeyTWGQKLAEOSGFRG-XMMPIXPASA-N
XLogP2.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea
CID 75456637
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 47093365
3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid
CID 66164930
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
CID 71894166
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46493843
N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide
CID 35046151
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881604

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea (CID 95351385) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea is O=C(NCC[S@@](=O)c1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea?
The InChIKey is TWGQKLAEOSGFRG-XMMPIXPASA-N. The full InChI is InChI=1S/C17H18N2O4S/c20-17(18-8-9-24(21)14-4-2-1-3-5-14)19-11-13-6-7-15-16(10-13)23-12-22-15/h1-7,10H,8-9,11-12H2,(H2,18,19,20)/t24-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea has a molecular weight of 346.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea is sourced from PubChem (CID 95351385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).