1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea

C31H27ClN4OS — CID 10602506

IUPAC1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea
SMILESO=C(NCCc1cn(SC(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)Nc1ccc(Cl)cc1
InChIInChI=1S/C31H27ClN4OS/c32-27-16-18-28(19-17-27)35-30(37)33-21-20-29-22-36(23-34-29)38-31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-19,22-23H,20-21H2,(H2,33,35,37)
InChIKeyONAJFCQWJDLNJJ-UHFFFAOYSA-N
MW539.10 g/mol
LogP7.39
Rot. Bonds9

About 1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea

1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea (PubChem CID 10602506) has the molecular formula C31H27ClN4OS and a molecular weight of 539.10 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea
PubChem CID10602506
Molecular FormulaC31H27ClN4OS
Molecular Weight539.10 g/mol
Exact Mass538.16
IUPAC Name1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea
SMILESO=C(NCCc1cn(SC(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)Nc1ccc(Cl)cc1
InChIInChI=1S/C31H27ClN4OS/c32-27-16-18-28(19-17-27)35-30(37)33-21-20-29-22-36(23-34-29)38-31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-19,22-23H,20-21H2,(H2,33,35,37)
InChIKeyONAJFCQWJDLNJJ-UHFFFAOYSA-N
XLogP7.39
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea (CID 10602506) is 1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea is O=C(NCCc1cn(SC(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea?
The InChIKey is ONAJFCQWJDLNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4OS/c32-27-16-18-28(19-17-27)35-30(37)33-21-20-29-22-36(23-34-29)38-31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-19,22-23H,20-21H2,(H2,33,35,37).
What are the key properties of 1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea?
1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea has a molecular weight of 539.10 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea is sourced from PubChem (CID 10602506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).