1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea

C20H21N3O4S — CID 3327926

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea
SMILESCOc1ccc(C2=NOC(CNC(=S)NCc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C20H21N3O4S/c1-24-15-5-3-14(4-6-15)17-9-16(27-23-17)11-22-20(28)21-10-13-2-7-18-19(8-13)26-12-25-18/h2-8,16H,9-12H2,1H3,(H2,21,22,28)
InChIKeyLHCKWHJYBJCQDU-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.58
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea (PubChem CID 3327926) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea
PubChem CID3327926
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea
SMILESCOc1ccc(C2=NOC(CNC(=S)NCc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C20H21N3O4S/c1-24-15-5-3-14(4-6-15)17-9-16(27-23-17)11-22-20(28)21-10-13-2-7-18-19(8-13)26-12-25-18/h2-8,16H,9-12H2,1H3,(H2,21,22,28)
InChIKeyLHCKWHJYBJCQDU-UHFFFAOYSA-N
XLogP2.58
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]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-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea
CID 2978505
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
2,2,2-trifluoro-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 42648392
(5R)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562212
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)pyridine-3-carboxamide
CID 53010769
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8749780
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11310285
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea
CID 7945140
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(furan-2-ylmethyl)-3-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124721358
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 27057461

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea (CID 3327926) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea is COc1ccc(C2=NOC(CNC(=S)NCc3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea?
The InChIKey is LHCKWHJYBJCQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-24-15-5-3-14(4-6-15)17-9-16(27-23-17)11-22-20(28)21-10-13-2-7-18-19(8-13)26-12-25-18/h2-8,16H,9-12H2,1H3,(H2,21,22,28).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea has a molecular weight of 399.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 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-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea is sourced from PubChem (CID 3327926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).