1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea

C17H20N4O2S — CID 90012448

IUPAC1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)N2CCCC2)cc1
InChIInChI=1S/C17H20N4O2S/c22-17(19-13-14-4-3-9-18-12-14)20-15-5-7-16(8-6-15)24(23)21-10-1-2-11-21/h3-9,12H,1-2,10-11,13H2,(H2,19,20,22)
InChIKeyUSELQVHIVQIVQF-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.52
Rot. Bonds5

About 1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea

1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea (PubChem CID 90012448) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea
PubChem CID90012448
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)N2CCCC2)cc1
InChIInChI=1S/C17H20N4O2S/c22-17(19-13-14-4-3-9-18-12-14)20-15-5-7-16(8-6-15)24(23)21-10-1-2-11-21/h3-9,12H,1-2,10-11,13H2,(H2,19,20,22)
InChIKeyUSELQVHIVQIVQF-UHFFFAOYSA-N
XLogP2.52
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
1-[4-[(4-pyrazol-1-ylphenyl)sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea;hydrate
CID 162316876
1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991
1-N'-(4-piperidin-1-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976886
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
N-[4-(pyridin-3-ylmethylcarbamoylamino)anilino]formamide
CID 91704077
1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 163182359
N-cyclopentyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 51085606

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea (CID 90012448) is 1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)N2CCCC2)cc1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea?
The InChIKey is USELQVHIVQIVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-17(19-13-14-4-3-9-18-12-14)20-15-5-7-16(8-6-15)24(23)21-10-1-2-11-21/h3-9,12H,1-2,10-11,13H2,(H2,19,20,22).
What are the key properties of 1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea?
1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea has a molecular weight of 344.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfinylphenyl)urea is sourced from PubChem (CID 90012448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).