1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea

C24H23N3O4S — CID 24637371

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea
SMILESO=C(COc1ccccc1Cc1ccccc1)NNC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N3O4S/c28-23(15-29-20-9-5-4-8-19(20)12-17-6-2-1-3-7-17)26-27-24(32)25-14-18-10-11-21-22(13-18)31-16-30-21/h1-11,13H,12,14-16H2,(H,26,28)(H2,25,27,32)
InChIKeyYGDGNFYLBIGFPY-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.08
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea (PubChem CID 24637371) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea
PubChem CID24637371
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea
SMILESO=C(COc1ccccc1Cc1ccccc1)NNC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H23N3O4S/c28-23(15-29-20-9-5-4-8-19(20)12-17-6-2-1-3-7-17)26-27-24(32)25-14-18-10-11-21-22(13-18)31-16-30-21/h1-11,13H,12,14-16H2,(H,26,28)(H2,25,27,32)
InChIKeyYGDGNFYLBIGFPY-UHFFFAOYSA-N
XLogP3.08
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.08
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'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 9479398
N'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide
CID 25470974
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]-N-benzylbenzamide
CID 7981672
1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea
CID 18271886
1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea
CID 9425577
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]acetamide
CID 112992842
2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053223
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-benzylphenoxy)acetamide
CID 7924582
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2352522
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea
CID 18282065
N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 3284924
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea (CID 24637371) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea is O=C(COc1ccccc1Cc1ccccc1)NNC(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea?
The InChIKey is YGDGNFYLBIGFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c28-23(15-29-20-9-5-4-8-19(20)12-17-6-2-1-3-7-17)26-27-24(32)25-14-18-10-11-21-22(13-18)31-16-30-21/h1-11,13H,12,14-16H2,(H,26,28)(H2,25,27,32).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea has a molecular weight of 449.53 g/mol, XLogP of 3.08, 7 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-[[2-(2-benzylphenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 24637371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).