1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea

C22H27N3O4S — CID 24637370

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea
SMILESCC(C)(C)c1ccc(OCCC(=O)NNC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H27N3O4S/c1-22(2,3)16-5-7-17(8-6-16)27-11-10-20(26)24-25-21(30)23-13-15-4-9-18-19(12-15)29-14-28-18/h4-9,12H,10-11,13-14H2,1-3H3,(H,24,26)(H2,23,25,30)
InChIKeyMMRYLTWYVPBSDK-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.18
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea (PubChem CID 24637370) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea
PubChem CID24637370
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea
SMILESCC(C)(C)c1ccc(OCCC(=O)NNC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H27N3O4S/c1-22(2,3)16-5-7-17(8-6-16)27-11-10-20(26)24-25-21(30)23-13-15-4-9-18-19(12-15)29-14-28-18/h4-9,12H,10-11,13-14H2,1-3H3,(H,24,26)(H2,23,25,30)
InChIKeyMMRYLTWYVPBSDK-UHFFFAOYSA-N
XLogP3.18
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]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

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)acetamide
CID 721824
N-[2-(4-tert-butylphenoxy)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24548378
2-(4-tert-butylphenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 27761157
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
CID 4615514
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
CID 108998839
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 9479398
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea
CID 24637418
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8985042
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121430

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea (CID 24637370) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea is CC(C)(C)c1ccc(OCCC(=O)NNC(=S)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea?
The InChIKey is MMRYLTWYVPBSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-22(2,3)16-5-7-17(8-6-16)27-11-10-20(26)24-25-21(30)23-13-15-4-9-18-19(12-15)29-14-28-18/h4-9,12H,10-11,13-14H2,1-3H3,(H,24,26)(H2,23,25,30).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea has a molecular weight of 429.54 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea is sourced from PubChem (CID 24637370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).