1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea

C17H16F2N2O3S — CID 71885981

IUPAC1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea
SMILESOCCN(Cc1ccccc1)C(=S)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C17H16F2N2O3S/c18-17(19)23-14-7-6-13(10-15(14)24-17)20-16(25)21(8-9-22)11-12-4-2-1-3-5-12/h1-7,10,22H,8-9,11H2,(H,20,25)
InChIKeyHLIURUFTAHSPCV-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.20
Rot. Bonds5

About 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea

1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea (PubChem CID 71885981) has the molecular formula C17H16F2N2O3S and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea
PubChem CID71885981
Molecular FormulaC17H16F2N2O3S
Molecular Weight366.39 g/mol
Exact Mass366.08
IUPAC Name1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea
SMILESOCCN(Cc1ccccc1)C(=S)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C17H16F2N2O3S/c18-17(19)23-14-7-6-13(10-15(14)24-17)20-16(25)21(8-9-22)11-12-4-2-1-3-5-12/h1-7,10,22H,8-9,11H2,(H,20,25)
InChIKeyHLIURUFTAHSPCV-UHFFFAOYSA-N
XLogP3.20
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea
CID 7942645
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea
CID 47506592
N,N-diethylethanamine;(2,2-difluoro-1,3-benzodioxol-5-yl)carbamodithioic acid
CID 14457255
N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 28510098
1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea
CID 5020523
1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea
CID 2473173
N-[benzyl(2-hydroxyethyl)carbamothioyl]thiophene-2-carboxamide
CID 4942342
1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea
CID 7967857
3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium
CID 8628523
N-[benzyl(2-hydroxyethyl)carbamothioyl]cyclopropanecarboxamide
CID 2422869
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea (CID 71885981) is 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea is OCCN(Cc1ccccc1)C(=S)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea?
The InChIKey is HLIURUFTAHSPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3S/c18-17(19)23-14-7-6-13(10-15(14)24-17)20-16(25)21(8-9-22)11-12-4-2-1-3-5-12/h1-7,10,22H,8-9,11H2,(H,20,25).
What are the key properties of 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea?
1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea has a molecular weight of 366.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 71885981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).