1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea

C21H24N2O3S2 — CID 55698763

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cccc(C2SCCCS2)c1
InChIInChI=1S/C21H24N2O3S2/c1-2-23(13-15-7-8-18-19(11-15)26-14-25-18)21(24)22-17-6-3-5-16(12-17)20-27-9-4-10-28-20/h3,5-8,11-12,20H,2,4,9-10,13-14H2,1H3,(H,22,24)
InChIKeySGJNYSUBMZCDTL-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.34
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea

1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea (PubChem CID 55698763) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea
PubChem CID55698763
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cccc(C2SCCCS2)c1
InChIInChI=1S/C21H24N2O3S2/c1-2-23(13-15-7-8-18-19(11-15)26-14-25-18)21(24)22-17-6-3-5-16(12-17)20-27-9-4-10-28-20/h3,5-8,11-12,20H,2,4,9-10,13-14H2,1H3,(H,22,24)
InChIKeySGJNYSUBMZCDTL-UHFFFAOYSA-N
XLogP5.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(3-methoxyphenyl)urea
CID 51328316
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-ethylurea
CID 78874741
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
CID 47032200
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-ethylurea
CID 56566361
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019865
3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 78875031
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-[3-(1,3-dithian-2-yl)phenyl]-2-methoxyacetamide
CID 32967833
3-[[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]acetyl]amino]-N,N-diethylbenzamide
CID 46458841

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea (CID 55698763) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea is CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cccc(C2SCCCS2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea?
The InChIKey is SGJNYSUBMZCDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-2-23(13-15-7-8-18-19(11-15)26-14-25-18)21(24)22-17-6-3-5-16(12-17)20-27-9-4-10-28-20/h3,5-8,11-12,20H,2,4,9-10,13-14H2,1H3,(H,22,24).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea has a molecular weight of 416.57 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea is sourced from PubChem (CID 55698763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).