1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea

C20H20N4O5S — CID 24637381

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea
SMILESO=C(CCCn1c(=O)oc2ccccc21)NNC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O5S/c25-18(6-3-9-24-14-4-1-2-5-15(14)29-20(24)26)22-23-19(30)21-11-13-7-8-16-17(10-13)28-12-27-16/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,22,25)(H2,21,23,30)
InChIKeyPPRIRWYLWUMKKV-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.80
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea (PubChem CID 24637381) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea
PubChem CID24637381
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea
SMILESO=C(CCCn1c(=O)oc2ccccc21)NNC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O5S/c25-18(6-3-9-24-14-4-1-2-5-15(14)29-20(24)26)22-23-19(30)21-11-13-7-8-16-17(10-13)28-12-27-16/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,22,25)(H2,21,23,30)
InChIKeyPPRIRWYLWUMKKV-UHFFFAOYSA-N
XLogP1.80
TPSA106.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51195650
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea
CID 24637345
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53130439
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea
CID 18282065
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 18190294
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51323878
N-[[4-(methylsulfamoyl)phenyl]methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46454589
1-tert-butyl-3-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]thiourea
CID 9426017
1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea
CID 18271886
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide
CID 55729558
N',N'-dibenzyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
CID 9293605
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46425090

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea (CID 24637381) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea is O=C(CCCn1c(=O)oc2ccccc21)NNC(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea?
The InChIKey is PPRIRWYLWUMKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c25-18(6-3-9-24-14-4-1-2-5-15(14)29-20(24)26)22-23-19(30)21-11-13-7-8-16-17(10-13)28-12-27-16/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,22,25)(H2,21,23,30).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea has a molecular weight of 428.47 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea is sourced from PubChem (CID 24637381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).