1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea

C23H22Cl2N2OS — CID 44665600

IUPAC1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
SMILESCCOc1ccccc1CN(Cc1ccccc1)C(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N2OS/c1-2-28-22-11-7-6-10-18(22)16-27(15-17-8-4-3-5-9-17)23(29)26-21-13-12-19(24)14-20(21)25/h3-14H,2,15-16H2,1H3,(H,26,29)
InChIKeyJHOZCQXNDBISAI-UHFFFAOYSA-N
MW445.42 g/mol
LogP6.79
Rot. Bonds7

About 1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea

1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea (PubChem CID 44665600) has the molecular formula C23H22Cl2N2OS and a molecular weight of 445.42 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
PubChem CID44665600
Molecular FormulaC23H22Cl2N2OS
Molecular Weight445.42 g/mol
Exact Mass444.08
IUPAC Name1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
SMILESCCOc1ccccc1CN(Cc1ccccc1)C(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N2OS/c1-2-28-22-11-7-6-10-18(22)16-27(15-17-8-4-3-5-9-17)23(29)26-21-13-12-19(24)14-20(21)25/h3-14H,2,15-16H2,1H3,(H,26,29)
InChIKeyJHOZCQXNDBISAI-UHFFFAOYSA-N
XLogP6.79
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 56.79
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-3-(3,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 22781843
1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 3320668
1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 4097114
1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea
CID 23853291
1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 3276953
1-benzyl-3-[5-chloro-2-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]thiourea
CID 44665630
1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4136262
1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea
CID 17369597
1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 19630754
1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
CID 3583218
[2-(2,4-dichloroanilino)-2-oxoethyl] N,N-dibenzylcarbamodithioate
CID 11488359
2,4-dichloro-N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66542326

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea (CID 44665600) is 1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea is CCOc1ccccc1CN(Cc1ccccc1)C(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea?
The InChIKey is JHOZCQXNDBISAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2OS/c1-2-28-22-11-7-6-10-18(22)16-27(15-17-8-4-3-5-9-17)23(29)26-21-13-12-19(24)14-20(21)25/h3-14H,2,15-16H2,1H3,(H,26,29).
What are the key properties of 1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea?
1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea has a molecular weight of 445.42 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 44665600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).