1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea

C24H26N4O2S2 — CID 2554265

IUPAC1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea
SMILESCSc1cccc(NC(=O)NCc2cccc(CNC(=O)Nc3cccc(SC)c3)c2)c1
InChIInChI=1S/C24H26N4O2S2/c1-31-21-10-4-8-19(13-21)27-23(29)25-15-17-6-3-7-18(12-17)16-26-24(30)28-20-9-5-11-22(14-20)32-2/h3-14H,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyHUJSVYPUNFORCF-UHFFFAOYSA-N
MW466.63 g/mol
LogP5.77
Rot. Bonds8

About 1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea

1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea (PubChem CID 2554265) has the molecular formula C24H26N4O2S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea
PubChem CID2554265
Molecular FormulaC24H26N4O2S2
Molecular Weight466.63 g/mol
Exact Mass466.15
IUPAC Name1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea
SMILESCSc1cccc(NC(=O)NCc2cccc(CNC(=O)Nc3cccc(SC)c3)c2)c1
InChIInChI=1S/C24H26N4O2S2/c1-31-21-10-4-8-19(13-21)27-23(29)25-15-17-6-3-7-18(12-17)16-26-24(30)28-20-9-5-11-22(14-20)32-2/h3-14H,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyHUJSVYPUNFORCF-UHFFFAOYSA-N
XLogP5.77
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea?
The IUPAC name of 1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea (CID 2554265) is 1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea is CSc1cccc(NC(=O)NCc2cccc(CNC(=O)Nc3cccc(SC)c3)c2)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea?
The InChIKey is HUJSVYPUNFORCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S2/c1-31-21-10-4-8-19(13-21)27-23(29)25-15-17-6-3-7-18(12-17)16-26-24(30)28-20-9-5-11-22(14-20)32-2/h3-14H,15-16H2,1-2H3,(H2,25,27,29)(H2,26,28,30).
What are the key properties of 1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea?
1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea has a molecular weight of 466.63 g/mol, XLogP of 5.77, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-3-[[3-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]phenyl]methyl]urea is sourced from PubChem (CID 2554265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).