1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea

C29H32N4O3S — CID 3625791

IUPAC1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea
SMILESCCCn1c(SCCNC(=O)Nc2ccc(OC)cc2OC)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H32N4O3S/c1-4-18-33-27(22-13-9-6-10-14-22)26(21-11-7-5-8-12-21)32-29(33)37-19-17-30-28(34)31-24-16-15-23(35-2)20-25(24)36-3/h5-16,20H,4,17-19H2,1-3H3,(H2,30,31,34)
InChIKeyBEHXNGIATQYQND-UHFFFAOYSA-N
MW516.67 g/mol
LogP6.56
Rot. Bonds11

About 1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea

1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea (PubChem CID 3625791) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea
PubChem CID3625791
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea
SMILESCCCn1c(SCCNC(=O)Nc2ccc(OC)cc2OC)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H32N4O3S/c1-4-18-33-27(22-13-9-6-10-14-22)26(21-11-7-5-8-12-21)32-29(33)37-19-17-30-28(34)31-24-16-15-23(35-2)20-25(24)36-3/h5-16,20H,4,17-19H2,1-3H3,(H2,30,31,34)
InChIKeyBEHXNGIATQYQND-UHFFFAOYSA-N
XLogP6.56
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea
CID 42657911
1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea
CID 3375678
1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(4-bromophenyl)urea
CID 4001851
1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 4236781
N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]propanamide
CID 4553350
N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide
CID 4543196
5-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-N-pentylpentanamide
CID 3280619
N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide
CID 3925766
3,5-dimethoxy-N-[2-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]benzamide
CID 5034353
ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate
CID 3921935
1-(2,4-dimethoxyphenyl)-3-(3-hydroxy-3-phenylpropyl)urea
CID 90499727
N-[4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dimethoxybenzamide
CID 3892183

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea (CID 3625791) is 1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea is CCCn1c(SCCNC(=O)Nc2ccc(OC)cc2OC)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea?
The InChIKey is BEHXNGIATQYQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-4-18-33-27(22-13-9-6-10-14-22)26(21-11-7-5-8-12-21)32-29(33)37-19-17-30-28(34)31-24-16-15-23(35-2)20-25(24)36-3/h5-16,20H,4,17-19H2,1-3H3,(H2,30,31,34).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea?
1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea has a molecular weight of 516.67 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea is sourced from PubChem (CID 3625791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).