1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea

C23H23BrN2OS — CID 4097114

IUPAC1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C23H23BrN2OS/c1-2-27-22-14-7-6-13-21(22)25-23(28)26(16-18-9-4-3-5-10-18)17-19-11-8-12-20(24)15-19/h3-15H,2,16-17H2,1H3,(H,25,28)
InChIKeyFKJADLSXUNEMOP-UHFFFAOYSA-N
MW455.42 g/mol
LogP6.25
Rot. Bonds7

About 1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea

1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea (PubChem CID 4097114) has the molecular formula C23H23BrN2OS and a molecular weight of 455.42 g/mol. Its IUPAC name is 1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea
PubChem CID4097114
Molecular FormulaC23H23BrN2OS
Molecular Weight455.42 g/mol
Exact Mass454.07
IUPAC Name1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C23H23BrN2OS/c1-2-27-22-14-7-6-13-21(22)25-23(28)26(16-18-9-4-3-5-10-18)17-19-11-8-12-20(24)15-19/h3-15H,2,16-17H2,1H3,(H,25,28)
InChIKeyFKJADLSXUNEMOP-UHFFFAOYSA-N
XLogP6.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.42
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)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-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea
CID 23853291
1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
CID 3583218
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
CID 5174533
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4198958
1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)urea
CID 108898949
1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 44665600
3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 5170461
1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 3276953
1-benzyl-3-(3,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 22781843
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
1-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea
CID 19581760
5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093702

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea (CID 4097114) is 1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccc(Br)c1.
What is the InChIKey of 1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is FKJADLSXUNEMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2OS/c1-2-27-22-14-7-6-13-21(22)25-23(28)26(16-18-9-4-3-5-10-18)17-19-11-8-12-20(24)15-19/h3-15H,2,16-17H2,1H3,(H,25,28).
What are the key properties of 1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea?
1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 455.42 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 4097114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).