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

C23H22Cl2N2S — CID 3320668

IUPAC1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C23H22Cl2N2S/c1-16-8-11-22(17(2)12-16)26-23(28)27(14-18-6-4-3-5-7-18)15-19-9-10-20(24)13-21(19)25/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyGWYDPLXEICLIIW-UHFFFAOYSA-N
MW429.42 g/mol
LogP7.01
Rot. Bonds5

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

1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 3320668) has the molecular formula C23H22Cl2N2S and a molecular weight of 429.42 g/mol. Its IUPAC name is 1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
PubChem CID3320668
Molecular FormulaC23H22Cl2N2S
Molecular Weight429.42 g/mol
Exact Mass428.09
IUPAC Name1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C23H22Cl2N2S/c1-16-8-11-22(17(2)12-16)26-23(28)27(14-18-6-4-3-5-7-18)15-19-9-10-20(24)13-21(19)25/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyGWYDPLXEICLIIW-UHFFFAOYSA-N
XLogP7.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea
CID 134112958
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea
CID 19631339
1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 44665600
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 17025202
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2-chloro-5-methylphenyl)thiourea
CID 44665570
1-benzyl-3-(2,4-dimethylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175568
1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea
CID 17369597
N-[(2,4-dichlorophenyl)methyl]-2,4-dimethylaniline
CID 13339997
1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4104242
1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
CID 127514505
1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4228715

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea (CID 3320668) is 1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccc(Cl)cc2Cl)c(C)c1.
What is the InChIKey of 1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is GWYDPLXEICLIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2S/c1-16-8-11-22(17(2)12-16)26-23(28)27(14-18-6-4-3-5-7-18)15-19-9-10-20(24)13-21(19)25/h3-13H,14-15H2,1-2H3,(H,26,28).
What are the key properties of 1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea?
1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 429.42 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 3320668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).