1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea

C21H19N3O2S — CID 43000980

IUPAC1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NCc1ccccc1)N(Cc1ccncc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O2S/c27-21(23-13-16-4-2-1-3-5-16)24(14-17-8-10-22-11-9-17)18-6-7-19-20(12-18)26-15-25-19/h1-12H,13-15H2,(H,23,27)
InChIKeyOWNWWGVXVPUERK-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.89
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea

1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 43000980) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea
PubChem CID43000980
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NCc1ccccc1)N(Cc1ccncc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O2S/c27-21(23-13-16-4-2-1-3-5-16)24(14-17-8-10-22-11-9-17)18-6-7-19-20(12-18)26-15-25-19/h1-12H,13-15H2,(H,23,27)
InChIKeyOWNWWGVXVPUERK-UHFFFAOYSA-N
XLogP3.89
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea
CID 8658586
1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 43000984
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 113178253
3-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-1-(2-methoxyethyl)thiourea
CID 7944636
N-benzyl-N-iodo-1,3-benzodioxol-5-amine
CID 163476763
1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
CID 171778396
2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 113178426
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
CID 171778275
1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea
CID 2341739
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 108998669
N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 8850570

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea (CID 43000980) is 1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea is S=C(NCc1ccccc1)N(Cc1ccncc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is OWNWWGVXVPUERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c27-21(23-13-16-4-2-1-3-5-16)24(14-17-8-10-22-11-9-17)18-6-7-19-20(12-18)26-15-25-19/h1-12H,13-15H2,(H,23,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea?
1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 377.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 43000980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).