3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium

C20H26N3O2S+ — CID 9284259

IUPAC3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium
SMILESC[NH+](CCCNC(=S)NCc1ccc2c(c1)OCO2)Cc1ccccc1
InChIInChI=1S/C20H25N3O2S/c1-23(14-16-6-3-2-4-7-16)11-5-10-21-20(26)22-13-17-8-9-18-19(12-17)25-15-24-18/h2-4,6-9,12H,5,10-11,13-15H2,1H3,(H2,21,22,26)/p+1
InChIKeyCRTMWOHMNQUYSP-UHFFFAOYSA-O
MW372.51 g/mol
LogP1.48
Rot. Bonds8

About 3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium

3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium (PubChem CID 9284259) has the molecular formula C20H26N3O2S+ and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium
PubChem CID9284259
Molecular FormulaC20H26N3O2S+
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC Name3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium
SMILESC[NH+](CCCNC(=S)NCc1ccc2c(c1)OCO2)Cc1ccccc1
InChIInChI=1S/C20H25N3O2S/c1-23(14-16-6-3-2-4-7-16)11-5-10-21-20(26)22-13-17-8-9-18-19(12-17)25-15-24-18/h2-4,6-9,12H,5,10-11,13-15H2,1H3,(H2,21,22,26)/p+1
InChIKeyCRTMWOHMNQUYSP-UHFFFAOYSA-O
XLogP1.48
TPSA46.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
CID 8618814
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium
CID 8541323
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(1R)-1-phenylethyl]thiourea
CID 9231864
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-fluoro-2-methylphenyl)methyl]thiourea
CID 23940152
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide
CID 109022749
[(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium
CID 8678414
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 5159776

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium (CID 9284259) is 3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium is C[NH+](CCCNC(=S)NCc1ccc2c(c1)OCO2)Cc1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium?
The InChIKey is CRTMWOHMNQUYSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O2S/c1-23(14-16-6-3-2-4-7-16)11-5-10-21-20(26)22-13-17-8-9-18-19(12-17)25-15-24-18/h2-4,6-9,12H,5,10-11,13-15H2,1H3,(H2,21,22,26)/p+1.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium?
3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium has a molecular weight of 372.51 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium is sourced from PubChem (CID 9284259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).