1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea

C24H26N2OS — CID 23853291

IUPAC1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea
SMILESCCOc1ccccc1NC(=S)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H26N2OS/c1-2-27-23-16-10-9-15-22(23)25-24(28)26(19-21-13-7-4-8-14-21)18-17-20-11-5-3-6-12-20/h3-16H,2,17-19H2,1H3,(H,25,28)
InChIKeyMMKCAIGLENADML-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.53
Rot. Bonds8

About 1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea

1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea (PubChem CID 23853291) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea
PubChem CID23853291
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC Name1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea
SMILESCCOc1ccccc1NC(=S)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H26N2OS/c1-2-27-23-16-10-9-15-22(23)25-24(28)26(19-21-13-7-4-8-14-21)18-17-20-11-5-3-6-12-20/h3-16H,2,17-19H2,1H3,(H,25,28)
InChIKeyMMKCAIGLENADML-UHFFFAOYSA-N
XLogP5.53
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 4097114
ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate
CID 2134494
1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
CID 3583218
3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 5170461
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4198958
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
CID 5174533
1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 44665600
N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 849126
1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 3276953
1-benzyl-1,3-bis(2-phenylethyl)thiourea
CID 7941441
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
1-(2-ethoxyphenyl)-3-(4-phenylbutyl)urea
CID 24818671

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea?
The IUPAC name of 1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea (CID 23853291) is 1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea is CCOc1ccccc1NC(=S)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea?
The InChIKey is MMKCAIGLENADML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-2-27-23-16-10-9-15-22(23)25-24(28)26(19-21-13-7-4-8-14-21)18-17-20-11-5-3-6-12-20/h3-16H,2,17-19H2,1H3,(H,25,28).
What are the key properties of 1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea?
1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea has a molecular weight of 390.55 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea is sourced from PubChem (CID 23853291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).