1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea

C23H23N3O3S — CID 4281244

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2ccccn2)cc1C
InChIInChI=1S/C23H23N3O3S/c1-16-11-18(7-9-20(16)27-2)25-23(30)26(14-19-5-3-4-10-24-19)13-17-6-8-21-22(12-17)29-15-28-21/h3-12H,13-15H2,1-2H3,(H,25,30)
InChIKeyCNDKBIMHBOIBIB-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.53
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 4281244) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID4281244
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2ccccn2)cc1C
InChIInChI=1S/C23H23N3O3S/c1-16-11-18(7-9-20(16)27-2)25-23(30)26(14-19-5-3-4-10-24-19)13-17-6-8-21-22(12-17)29-15-28-21/h3-12H,13-15H2,1-2H3,(H,25,30)
InChIKeyCNDKBIMHBOIBIB-UHFFFAOYSA-N
XLogP4.53
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea (CID 4281244) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea is COc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2ccccn2)cc1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is CNDKBIMHBOIBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-16-11-18(7-9-20(16)27-2)25-23(30)26(14-19-5-3-4-10-24-19)13-17-6-8-21-22(12-17)29-15-28-21/h3-12H,13-15H2,1-2H3,(H,25,30).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 421.52 g/mol, XLogP of 4.53, 6 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-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 4281244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).