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

C23H22Cl2N2O2S — CID 4104242

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2ccc(Cl)cc2Cl)C(=S)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H22Cl2N2O2S/c1-28-20-9-3-16(4-10-20)14-27(15-17-5-6-18(24)13-22(17)25)23(30)26-19-7-11-21(29-2)12-8-19/h3-13H,14-15H2,1-2H3,(H,26,30)
InChIKeyRZLWZUMBFKIHSQ-UHFFFAOYSA-N
MW461.41 g/mol
LogP6.41
Rot. Bonds7

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

1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 4104242) has the molecular formula C23H22Cl2N2O2S and a molecular weight of 461.41 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID4104242
Molecular FormulaC23H22Cl2N2O2S
Molecular Weight461.41 g/mol
Exact Mass460.08
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2ccc(Cl)cc2Cl)C(=S)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H22Cl2N2O2S/c1-28-20-9-3-16(4-10-20)14-27(15-17-5-6-18(24)13-22(17)25)23(30)26-19-7-11-21(29-2)12-8-19/h3-13H,14-15H2,1-2H3,(H,26,30)
InChIKeyRZLWZUMBFKIHSQ-UHFFFAOYSA-N
XLogP6.41
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 5201041
1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4169463
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
CID 4983571
1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4228715
1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40560236
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 3612435
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3483225
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140960

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea (CID 4104242) is 1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(Cc2ccc(Cl)cc2Cl)C(=S)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is RZLWZUMBFKIHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O2S/c1-28-20-9-3-16(4-10-20)14-27(15-17-5-6-18(24)13-22(17)25)23(30)26-19-7-11-21(29-2)12-8-19/h3-13H,14-15H2,1-2H3,(H,26,30).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 461.41 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 4104242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).