1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea

C24H23FN2O3S — CID 5174533

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H23FN2O3S/c1-2-28-21-6-4-3-5-20(21)26-24(31)27(14-17-7-10-19(25)11-8-17)15-18-9-12-22-23(13-18)30-16-29-22/h3-13H,2,14-16H2,1H3,(H,26,31)
InChIKeyWTBRHWNEXSGHFE-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.35
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea (PubChem CID 5174533) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
PubChem CID5174533
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H23FN2O3S/c1-2-28-21-6-4-3-5-20(21)26-24(31)27(14-17-7-10-19(25)11-8-17)15-18-9-12-22-23(13-18)30-16-29-22/h3-13H,2,14-16H2,1H3,(H,26,31)
InChIKeyWTBRHWNEXSGHFE-UHFFFAOYSA-N
XLogP5.35
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4198958
2-(1,3-benzodioxol-5-yl)-N-(2-ethoxyphenyl)acetamide
CID 87044794
1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 4097114
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea
CID 19631339
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2-chloro-5-methylphenyl)thiourea
CID 44665570
1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 3276953
1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea
CID 23853291
3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 5170461
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3645844
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1149594
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
CID 42723712
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4252670

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea (CID 5174533) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea is CCOc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is WTBRHWNEXSGHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c1-2-28-21-6-4-3-5-20(21)26-24(31)27(14-17-7-10-19(25)11-8-17)15-18-9-12-22-23(13-18)30-16-29-22/h3-13H,2,14-16H2,1H3,(H,26,31).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 438.52 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 5174533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).