1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea

C11H14N2O3S — CID 57276914

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea
SMILESNC(=O)N(CCS)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O3S/c12-11(14)13(3-4-17)6-8-1-2-9-10(5-8)16-7-15-9/h1-2,5,17H,3-4,6-7H2,(H2,12,14)
InChIKeyJYFPEQNHGJPOBM-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.23
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea (PubChem CID 57276914) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea
PubChem CID57276914
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea
SMILESNC(=O)N(CCS)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O3S/c12-11(14)13(3-4-17)6-8-1-2-9-10(5-8)16-7-15-9/h1-2,5,17H,3-4,6-7H2,(H2,12,14)
InChIKeyJYFPEQNHGJPOBM-UHFFFAOYSA-N
XLogP1.23
TPSA64.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
CID 42776726
N'-(1,3-benzodioxol-5-ylmethyl)-N'-methylmethanediamine
CID 115225852
N-(1,3-benzodioxol-4-ylmethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 24718455
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
4-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]phenoxy]benzamide
CID 56545443
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate
CID 69230263

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea (CID 57276914) is 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea is NC(=O)N(CCS)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea?
The InChIKey is JYFPEQNHGJPOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c12-11(14)13(3-4-17)6-8-1-2-9-10(5-8)16-7-15-9/h1-2,5,17H,3-4,6-7H2,(H2,12,14).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea has a molecular weight of 254.31 g/mol, XLogP of 1.23, 4 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)-1-(2-sulfanylethyl)urea is sourced from PubChem (CID 57276914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).