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

C28H22Cl4N4O2S2 — CID 25146505

IUPAC1-(3,4-dichlorophenyl)-3-[2-[2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylethylsulfanyl]phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1SCCSc1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H22Cl4N4O2S2/c29-19-11-9-17(15-21(19)31)33-27(37)35-23-5-1-3-7-25(23)39-13-14-40-26-8-4-2-6-24(26)36-28(38)34-18-10-12-20(30)22(32)16-18/h1-12,15-16H,13-14H2,(H2,33,35,37)(H2,34,36,38)
InChIKeyWFIALNNAEPRZLE-UHFFFAOYSA-N
MW652.46 g/mol
LogP10.47
Rot. Bonds9

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

1-(3,4-dichlorophenyl)-3-[2-[2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylethylsulfanyl]phenyl]urea (PubChem CID 25146505) has the molecular formula C28H22Cl4N4O2S2 and a molecular weight of 652.46 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-[2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylethylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[2-[2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylethylsulfanyl]phenyl]urea
PubChem CID25146505
Molecular FormulaC28H22Cl4N4O2S2
Molecular Weight652.46 g/mol
Exact Mass649.99
IUPAC Name1-(3,4-dichlorophenyl)-3-[2-[2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylethylsulfanyl]phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1SCCSc1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H22Cl4N4O2S2/c29-19-11-9-17(15-21(19)31)33-27(37)35-23-5-1-3-7-25(23)39-13-14-40-26-8-4-2-6-24(26)36-28(38)34-18-10-12-20(30)22(32)16-18/h1-12,15-16H,13-14H2,(H2,33,35,37)(H2,34,36,38)
InChIKeyWFIALNNAEPRZLE-UHFFFAOYSA-N
XLogP10.47
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.46
LogP ≤ 510.47
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-[2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylethylsulfanyl]phenyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-[2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylethylsulfanyl]phenyl]urea (CID 25146505) is 1-(3,4-dichlorophenyl)-3-[2-[2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylethylsulfanyl]phenyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-[2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylethylsulfanyl]phenyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-[2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylethylsulfanyl]phenyl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1SCCSc1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-[2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylethylsulfanyl]phenyl]urea?
The InChIKey is WFIALNNAEPRZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl4N4O2S2/c29-19-11-9-17(15-21(19)31)33-27(37)35-23-5-1-3-7-25(23)39-13-14-40-26-8-4-2-6-24(26)36-28(38)34-18-10-12-20(30)22(32)16-18/h1-12,15-16H,13-14H2,(H2,33,35,37)(H2,34,36,38).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-[2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylethylsulfanyl]phenyl]urea?
1-(3,4-dichlorophenyl)-3-[2-[2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylethylsulfanyl]phenyl]urea has a molecular weight of 652.46 g/mol, XLogP of 10.47, 9 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-[2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylethylsulfanyl]phenyl]urea is sourced from PubChem (CID 25146505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).