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

C27H32N2O5S — CID 3612435

IUPAC3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccc(OC)cc2)Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C27H32N2O5S/c1-6-34-23-13-9-21(10-14-23)28-27(35)29(17-19-7-11-22(30-2)12-8-19)18-20-15-24(31-3)26(33-5)25(16-20)32-4/h7-16H,6,17-18H2,1-5H3,(H,28,35)
InChIKeyBWSLFRUZDAXWHN-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.52
Rot. Bonds11

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

3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 3612435) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID3612435
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccc(OC)cc2)Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C27H32N2O5S/c1-6-34-23-13-9-21(10-14-23)28-27(35)29(17-19-7-11-22(30-2)12-8-19)18-20-15-24(31-3)26(33-5)25(16-20)32-4/h7-16H,6,17-18H2,1-5H3,(H,28,35)
InChIKeyBWSLFRUZDAXWHN-UHFFFAOYSA-N
XLogP5.52
TPSA61.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.52
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-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
1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4169463
1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2210976
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
CID 17340919
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139
1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4104242
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137692
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 3612435) is 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is CCOc1ccc(NC(=S)N(Cc2ccc(OC)cc2)Cc2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is BWSLFRUZDAXWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-6-34-23-13-9-21(10-14-23)28-27(35)29(17-19-7-11-22(30-2)12-8-19)18-20-15-24(31-3)26(33-5)25(16-20)32-4/h7-16H,6,17-18H2,1-5H3,(H,28,35).
What are the key properties of 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 496.63 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3612435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).