1-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea

C29H24Cl4N4O2S2 — CID 25146506

IUPAC1-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1SCCCSc1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H24Cl4N4O2S2/c30-20-12-10-18(16-22(20)32)34-28(38)36-24-6-1-3-8-26(24)40-14-5-15-41-27-9-4-2-7-25(27)37-29(39)35-19-11-13-21(31)23(33)17-19/h1-4,6-13,16-17H,5,14-15H2,(H2,34,36,38)(H2,35,37,39)
InChIKeyPKFZZJMZNWPDEL-UHFFFAOYSA-N
MW666.48 g/mol
LogP10.86
Rot. Bonds10

About 1-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea

1-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea (PubChem CID 25146506) has the molecular formula C29H24Cl4N4O2S2 and a molecular weight of 666.48 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea
PubChem CID25146506
Molecular FormulaC29H24Cl4N4O2S2
Molecular Weight666.48 g/mol
Exact Mass664.01
IUPAC Name1-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1SCCCSc1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H24Cl4N4O2S2/c30-20-12-10-18(16-22(20)32)34-28(38)36-24-6-1-3-8-26(24)40-14-5-15-41-27-9-4-2-7-25(27)37-29(39)35-19-11-13-21(31)23(33)17-19/h1-4,6-13,16-17H,5,14-15H2,(H2,34,36,38)(H2,35,37,39)
InChIKeyPKFZZJMZNWPDEL-UHFFFAOYSA-N
XLogP10.86
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.48
LogP ≤ 510.86
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-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea (CID 25146506) is 1-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1SCCCSc1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea?
The InChIKey is PKFZZJMZNWPDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl4N4O2S2/c30-20-12-10-18(16-22(20)32)34-28(38)36-24-6-1-3-8-26(24)40-14-5-15-41-27-9-4-2-7-25(27)37-29(39)35-19-11-13-21(31)23(33)17-19/h1-4,6-13,16-17H,5,14-15H2,(H2,34,36,38)(H2,35,37,39).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea?
1-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea has a molecular weight of 666.48 g/mol, XLogP of 10.86, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[2-[3-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylpropylsulfanyl]phenyl]urea is sourced from PubChem (CID 25146506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).