3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea

C25H28N2O2S — CID 4983571

IUPAC3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccc(C)cc2)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C25H28N2O2S/c1-4-29-24-15-11-22(12-16-24)26-25(30)27(17-20-7-5-19(2)6-8-20)18-21-9-13-23(28-3)14-10-21/h5-16H,4,17-18H2,1-3H3,(H,26,30)
InChIKeyROYZVLBUAZQKDY-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.80
Rot. Bonds8

About 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea

3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea (PubChem CID 4983571) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
PubChem CID4983571
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccc(C)cc2)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C25H28N2O2S/c1-4-29-24-15-11-22(12-16-24)26-25(30)27(17-20-7-5-19(2)6-8-20)18-21-9-13-23(28-3)14-10-21/h5-16H,4,17-18H2,1-3H3,(H,26,30)
InChIKeyROYZVLBUAZQKDY-UHFFFAOYSA-N
XLogP5.80
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.80
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-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
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4089065
1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4169463
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 5201041
3-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4691840
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-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea
CID 23855801
1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea
CID 8680251
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3173903

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea (CID 4983571) is 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea is CCOc1ccc(NC(=S)N(Cc2ccc(C)cc2)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea?
The InChIKey is ROYZVLBUAZQKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-4-29-24-15-11-22(12-16-24)26-25(30)27(17-20-7-5-19(2)6-8-20)18-21-9-13-23(28-3)14-10-21/h5-16H,4,17-18H2,1-3H3,(H,26,30).
What are the key properties of 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea?
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea has a molecular weight of 420.58 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 4983571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).