1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea

C28H26N4O2S2 — CID 25146504

IUPAC1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccccc1SCCSc1ccccc1NC(=O)Nc1ccccc1
InChIInChI=1S/C28H26N4O2S2/c33-27(29-21-11-3-1-4-12-21)31-23-15-7-9-17-25(23)35-19-20-36-26-18-10-8-16-24(26)32-28(34)30-22-13-5-2-6-14-22/h1-18H,19-20H2,(H2,29,31,33)(H2,30,32,34)
InChIKeyIIEKCGFBJVWMKR-UHFFFAOYSA-N
MW514.68 g/mol
LogP7.86
Rot. Bonds9

About 1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea

1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea (PubChem CID 25146504) has the molecular formula C28H26N4O2S2 and a molecular weight of 514.68 g/mol. Its IUPAC name is 1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea
PubChem CID25146504
Molecular FormulaC28H26N4O2S2
Molecular Weight514.68 g/mol
Exact Mass514.15
IUPAC Name1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccccc1SCCSc1ccccc1NC(=O)Nc1ccccc1
InChIInChI=1S/C28H26N4O2S2/c33-27(29-21-11-3-1-4-12-21)31-23-15-7-9-17-25(23)35-19-20-36-26-18-10-8-16-24(26)32-28(34)30-22-13-5-2-6-14-22/h1-18H,19-20H2,(H2,29,31,33)(H2,30,32,34)
InChIKeyIIEKCGFBJVWMKR-UHFFFAOYSA-N
XLogP7.86
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea?
The IUPAC name of 1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea (CID 25146504) is 1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea.
What is the SMILES notation for 1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea?
The canonical SMILES for 1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea is O=C(Nc1ccccc1)Nc1ccccc1SCCSc1ccccc1NC(=O)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea?
The InChIKey is IIEKCGFBJVWMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S2/c33-27(29-21-11-3-1-4-12-21)31-23-15-7-9-17-25(23)35-19-20-36-26-18-10-8-16-24(26)32-28(34)30-22-13-5-2-6-14-22/h1-18H,19-20H2,(H2,29,31,33)(H2,30,32,34).
What are the key properties of 1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea?
1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea has a molecular weight of 514.68 g/mol, XLogP of 7.86, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-[2-[2-(phenylcarbamoylamino)phenyl]sulfanylethylsulfanyl]phenyl]urea is sourced from PubChem (CID 25146504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).