1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea

C21H22N4O5S — CID 24637345

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea
SMILESCC1Oc2ccccc2N(CCC(=O)NNC(=S)NCc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H22N4O5S/c1-13-20(27)25(15-4-2-3-5-16(15)30-13)9-8-19(26)23-24-21(31)22-11-14-6-7-17-18(10-14)29-12-28-17/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,26)(H2,22,24,31)
InChIKeyYRQCJQHJLKQDRH-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.61
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea (PubChem CID 24637345) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea
PubChem CID24637345
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea
SMILESCC1Oc2ccccc2N(CCC(=O)NNC(=S)NCc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C21H22N4O5S/c1-13-20(27)25(15-4-2-3-5-16(15)30-13)9-8-19(26)23-24-21(31)22-11-14-6-7-17-18(10-14)29-12-28-17/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,26)(H2,22,24,31)
InChIKeyYRQCJQHJLKQDRH-UHFFFAOYSA-N
XLogP1.61
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide
CID 16572656
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119618679
N-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46650923
2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid
CID 125148937
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea
CID 24637381
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260
N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide
CID 55451448
N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 75871782
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 55452694
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea (CID 24637345) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea is CC1Oc2ccccc2N(CCC(=O)NNC(=S)NCc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea?
The InChIKey is YRQCJQHJLKQDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-13-20(27)25(15-4-2-3-5-16(15)30-13)9-8-19(26)23-24-21(31)22-11-14-6-7-17-18(10-14)29-12-28-17/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,26)(H2,22,24,31).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea has a molecular weight of 442.50 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea is sourced from PubChem (CID 24637345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).