[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite

C15H13ClN2O3S — CID 142259772

IUPAC[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1cccc(SCl)c1
InChIInChI=1S/C15H13ClN2O3S/c16-22-12-3-1-2-11(7-12)18-15(19)17-8-10-4-5-13-14(6-10)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19)
InChIKeyYOWZUCZRIGXZOU-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.98
Rot. Bonds4

About [3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite

[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite (PubChem CID 142259772) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite
PubChem CID142259772
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Name[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1cccc(SCl)c1
InChIInChI=1S/C15H13ClN2O3S/c16-22-12-3-1-2-11(7-12)18-15(19)17-8-10-4-5-13-14(6-10)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19)
InChIKeyYOWZUCZRIGXZOU-UHFFFAOYSA-N
XLogP3.98
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea
CID 51116793
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17249590
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825404
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea
CID 119049625
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 38205496
N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide
CID 113217399
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea
CID 108868905
N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 2989792

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite?
The IUPAC name of [3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite (CID 142259772) is [3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite.
What is the SMILES notation for [3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite?
The canonical SMILES for [3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite is O=C(NCc1ccc2c(c1)OCO2)Nc1cccc(SCl)c1.
What is the InChIKey of [3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite?
The InChIKey is YOWZUCZRIGXZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c16-22-12-3-1-2-11(7-12)18-15(19)17-8-10-4-5-13-14(6-10)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19).
What are the key properties of [3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite?
[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite has a molecular weight of 336.80 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite is sourced from PubChem (CID 142259772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).