3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea

C23H23ClN2O2S — CID 4161356

IUPAC3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H23ClN2O2S/c1-27-21-11-3-17(4-12-21)15-26(16-18-5-13-22(28-2)14-6-18)23(29)25-20-9-7-19(24)8-10-20/h3-14H,15-16H2,1-2H3,(H,25,29)
InChIKeyKMOSDYDDDDLICY-UHFFFAOYSA-N
MW426.97 g/mol
LogP5.76
Rot. Bonds7

About 3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea

3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea (PubChem CID 4161356) has the molecular formula C23H23ClN2O2S and a molecular weight of 426.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
PubChem CID4161356
Molecular FormulaC23H23ClN2O2S
Molecular Weight426.97 g/mol
Exact Mass426.12
IUPAC Name3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H23ClN2O2S/c1-27-21-11-3-17(4-12-21)15-26(16-18-5-13-22(28-2)14-6-18)23(29)25-20-9-7-19(24)8-10-20/h3-14H,15-16H2,1-2H3,(H,25,29)
InChIKeyKMOSDYDDDDLICY-UHFFFAOYSA-N
XLogP5.76
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]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

3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822
1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4104242
1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4169463
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198
1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40560236
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 5201041
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
CID 4983571
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139
N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide
CID 87073657
1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea
CID 2521922
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 3612435
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4143601

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea (CID 4161356) is 3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(Cc2ccc(OC)cc2)C(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is KMOSDYDDDDLICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2S/c1-27-21-11-3-17(4-12-21)15-26(16-18-5-13-22(28-2)14-6-18)23(29)25-20-9-7-19(24)8-10-20/h3-14H,15-16H2,1-2H3,(H,25,29).
What are the key properties of 3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea?
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 426.97 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 4161356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).