4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid

C25H26N2O4S — CID 3335152

IUPAC4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(=S)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H26N2O4S/c1-17-4-11-21(12-5-17)26-25(32)27(15-18-6-9-20(10-7-18)24(28)29)16-19-8-13-22(30-2)23(14-19)31-3/h4-14H,15-16H2,1-3H3,(H,26,32)(H,28,29)
InChIKeyYXXZISODYHJJAV-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.11
Rot. Bonds8

About 4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid

4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid (PubChem CID 3335152) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
PubChem CID3335152
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(=S)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H26N2O4S/c1-17-4-11-21(12-5-17)26-25(32)27(15-18-6-9-20(10-7-18)24(28)29)16-19-8-13-22(30-2)23(14-19)31-3/h4-14H,15-16H2,1-3H3,(H,26,32)(H,28,29)
InChIKeyYXXZISODYHJJAV-UHFFFAOYSA-N
XLogP5.11
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea
CID 17376956
4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoic acid
CID 2738551
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1375383
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
4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid
CID 108891296
1-[(3,4-diethoxyphenyl)methyl]-3-(4-methylphenyl)-1-propylthiourea
CID 8684422
1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea
CID 3436752
N-(4-acetylphenyl)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
CID 24589003
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 3612435
3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 1280841
N-[(3,4-dimethoxyphenyl)methyl]-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetamide
CID 8729621

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid (CID 3335152) is 4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid is COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(=S)Nc2ccc(C)cc2)cc1OC.
What is the InChIKey of 4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid?
The InChIKey is YXXZISODYHJJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-17-4-11-21(12-5-17)26-25(32)27(15-18-6-9-20(10-7-18)24(28)29)16-19-8-13-22(30-2)23(14-19)31-3/h4-14H,15-16H2,1-3H3,(H,26,32)(H,28,29).
What are the key properties of 4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid?
4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid has a molecular weight of 450.56 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid is sourced from PubChem (CID 3335152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).