1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea

C26H24N4O2S2 — CID 118568239

IUPAC1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCSc1ccc(-c2ccccc2S(=O)Nc2ccc(NC(=O)NCc3cccnc3)cc2)cc1
InChIInChI=1S/C26H24N4O2S2/c1-33-23-14-8-20(9-15-23)24-6-2-3-7-25(24)34(32)30-22-12-10-21(11-13-22)29-26(31)28-18-19-5-4-16-27-17-19/h2-17,30H,18H2,1H3,(H2,28,29,31)
InChIKeyWIXXEYUWACXBGL-UHFFFAOYSA-N
MW488.64 g/mol
LogP5.93
Rot. Bonds8

About 1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 118568239) has the molecular formula C26H24N4O2S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID118568239
Molecular FormulaC26H24N4O2S2
Molecular Weight488.64 g/mol
Exact Mass488.13
IUPAC Name1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCSc1ccc(-c2ccccc2S(=O)Nc2ccc(NC(=O)NCc3cccnc3)cc2)cc1
InChIInChI=1S/C26H24N4O2S2/c1-33-23-14-8-20(9-15-23)24-6-2-3-7-25(24)34(32)30-22-12-10-21(11-13-22)29-26(31)28-18-19-5-4-16-27-17-19/h2-17,30H,18H2,1H3,(H2,28,29,31)
InChIKeyWIXXEYUWACXBGL-UHFFFAOYSA-N
XLogP5.93
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 88907312
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate
CID 162310749
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate
CID 162316876
1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 163182359
1-(4-methylsulfanylphenyl)-3-pyridin-3-ylurea
CID 15549386
S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate
CID 88794818
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
N,N-diethyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 52541173

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 118568239) is 1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea is CSc1ccc(-c2ccccc2S(=O)Nc2ccc(NC(=O)NCc3cccnc3)cc2)cc1.
What is the InChIKey of 1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is WIXXEYUWACXBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S2/c1-33-23-14-8-20(9-15-23)24-6-2-3-7-25(24)34(32)30-22-12-10-21(11-13-22)29-26(31)28-18-19-5-4-16-27-17-19/h2-17,30H,18H2,1H3,(H2,28,29,31).
What are the key properties of 1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 488.64 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 118568239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).