3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea

C26H30N2O5S — CID 5201041

IUPAC3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2cc(OC)c(OC)c(OC)c2)C(=S)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H30N2O5S/c1-29-21-10-6-18(7-11-21)16-28(26(34)27-20-8-12-22(30-2)13-9-20)17-19-14-23(31-3)25(33-5)24(15-19)32-4/h6-15H,16-17H2,1-5H3,(H,27,34)
InChIKeyCPLZEAUZOJNFEJ-UHFFFAOYSA-N
MW482.60 g/mol
LogP5.13
Rot. Bonds10

About 3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea

3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 5201041) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID5201041
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Name3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2cc(OC)c(OC)c(OC)c2)C(=S)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H30N2O5S/c1-29-21-10-6-18(7-11-21)16-28(26(34)27-20-8-12-22(30-2)13-9-20)17-19-14-23(31-3)25(33-5)24(15-19)32-4/h6-15H,16-17H2,1-5H3,(H,27,34)
InChIKeyCPLZEAUZOJNFEJ-UHFFFAOYSA-N
XLogP5.13
TPSA61.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 3612435
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4169463
1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4104242
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
CID 4983571
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139
N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2665020
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141215
3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4282784
4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
CID 3335152

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 5201041) is 3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1ccc(CN(Cc2cc(OC)c(OC)c(OC)c2)C(=S)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is CPLZEAUZOJNFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-29-21-10-6-18(7-11-21)16-28(26(34)27-20-8-12-22(30-2)13-9-20)17-19-14-23(31-3)25(33-5)24(15-19)32-4/h6-15H,16-17H2,1-5H3,(H,27,34).
What are the key properties of 3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 482.60 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 5201041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).