1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea

C21H19N3O6S — CID 2955514

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NNC(=O)C(C)Oc3ccc4c(c3)OCO4)ccc12
InChIInChI=1S/C21H19N3O6S/c1-11-7-19(25)30-17-8-13(3-5-15(11)17)22-21(31)24-23-20(26)12(2)29-14-4-6-16-18(9-14)28-10-27-16/h3-9,12H,10H2,1-2H3,(H,23,26)(H2,22,24,31)
InChIKeyAYTBXCROSWSTGX-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.62
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea

1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 2955514) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID2955514
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NNC(=O)C(C)Oc3ccc4c(c3)OCO4)ccc12
InChIInChI=1S/C21H19N3O6S/c1-11-7-19(25)30-17-8-13(3-5-15(11)17)22-21(31)24-23-20(26)12(2)29-14-4-6-16-18(9-14)28-10-27-16/h3-9,12H,10H2,1-2H3,(H,23,26)(H2,22,24,31)
InChIKeyAYTBXCROSWSTGX-UHFFFAOYSA-N
XLogP2.62
TPSA111.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
CID 2206819
N-(4-methyl-2-oxochromen-7-yl)-2-phenoxypropanamide
CID 16551217
1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea
CID 40654746
(2S)-N-(4-methyl-2-oxochromen-7-yl)-2-(4-nitrophenoxy)propanamide
CID 94332276
1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769566
N-(3-chloro-4-methylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 19191790
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]urea
CID 27519395
1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea
CID 27519394
(2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 7916163
N-(4-acetylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 16544795
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
4-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzamide
CID 7967896

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 2955514) is 1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea is Cc1cc(=O)oc2cc(NC(=S)NNC(=O)C(C)Oc3ccc4c(c3)OCO4)ccc12.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is AYTBXCROSWSTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-11-7-19(25)30-17-8-13(3-5-15(11)17)22-21(31)24-23-20(26)12(2)29-14-4-6-16-18(9-14)28-10-27-16/h3-9,12H,10H2,1-2H3,(H,23,26)(H2,22,24,31).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 441.47 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 2955514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).