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

C29H28N4O2S2 — CID 25146599

IUPAC1-phenyl-3-[2-[3-[2-(phenylcarbamoylamino)phenyl]sulfanylpropylsulfanyl]phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccccc1SCCCSc1ccccc1NC(=O)Nc1ccccc1
InChIInChI=1S/C29H28N4O2S2/c34-28(30-22-12-3-1-4-13-22)32-24-16-7-9-18-26(24)36-20-11-21-37-27-19-10-8-17-25(27)33-29(35)31-23-14-5-2-6-15-23/h1-10,12-19H,11,20-21H2,(H2,30,32,34)(H2,31,33,35)
InChIKeyRIZBPLKWVLIGRY-UHFFFAOYSA-N
MW528.70 g/mol
LogP8.25
Rot. Bonds10

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

1-phenyl-3-[2-[3-[2-(phenylcarbamoylamino)phenyl]sulfanylpropylsulfanyl]phenyl]urea (PubChem CID 25146599) has the molecular formula C29H28N4O2S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 1-phenyl-3-[2-[3-[2-(phenylcarbamoylamino)phenyl]sulfanylpropylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[2-[3-[2-(phenylcarbamoylamino)phenyl]sulfanylpropylsulfanyl]phenyl]urea
PubChem CID25146599
Molecular FormulaC29H28N4O2S2
Molecular Weight528.70 g/mol
Exact Mass528.17
IUPAC Name1-phenyl-3-[2-[3-[2-(phenylcarbamoylamino)phenyl]sulfanylpropylsulfanyl]phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccccc1SCCCSc1ccccc1NC(=O)Nc1ccccc1
InChIInChI=1S/C29H28N4O2S2/c34-28(30-22-12-3-1-4-13-22)32-24-16-7-9-18-26(24)36-20-11-21-37-27-19-10-8-17-25(27)33-29(35)31-23-14-5-2-6-15-23/h1-10,12-19H,11,20-21H2,(H2,30,32,34)(H2,31,33,35)
InChIKeyRIZBPLKWVLIGRY-UHFFFAOYSA-N
XLogP8.25
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 58.25
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-[3-[2-(phenylcarbamoylamino)phenyl]sulfanylpropylsulfanyl]phenyl]urea?
The IUPAC name of 1-phenyl-3-[2-[3-[2-(phenylcarbamoylamino)phenyl]sulfanylpropylsulfanyl]phenyl]urea (CID 25146599) is 1-phenyl-3-[2-[3-[2-(phenylcarbamoylamino)phenyl]sulfanylpropylsulfanyl]phenyl]urea.
What is the SMILES notation for 1-phenyl-3-[2-[3-[2-(phenylcarbamoylamino)phenyl]sulfanylpropylsulfanyl]phenyl]urea?
The canonical SMILES for 1-phenyl-3-[2-[3-[2-(phenylcarbamoylamino)phenyl]sulfanylpropylsulfanyl]phenyl]urea is O=C(Nc1ccccc1)Nc1ccccc1SCCCSc1ccccc1NC(=O)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[2-[3-[2-(phenylcarbamoylamino)phenyl]sulfanylpropylsulfanyl]phenyl]urea?
The InChIKey is RIZBPLKWVLIGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S2/c34-28(30-22-12-3-1-4-13-22)32-24-16-7-9-18-26(24)36-20-11-21-37-27-19-10-8-17-25(27)33-29(35)31-23-14-5-2-6-15-23/h1-10,12-19H,11,20-21H2,(H2,30,32,34)(H2,31,33,35).
What are the key properties of 1-phenyl-3-[2-[3-[2-(phenylcarbamoylamino)phenyl]sulfanylpropylsulfanyl]phenyl]urea?
1-phenyl-3-[2-[3-[2-(phenylcarbamoylamino)phenyl]sulfanylpropylsulfanyl]phenyl]urea has a molecular weight of 528.70 g/mol, XLogP of 8.25, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-[3-[2-(phenylcarbamoylamino)phenyl]sulfanylpropylsulfanyl]phenyl]urea is sourced from PubChem (CID 25146599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).