(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea

C11H21N3O2S — CID 60634739

IUPAC(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
SMILESCSCCC(NC(N)=O)C(=O)N1CCCCC1
InChIInChI=1S/C11H21N3O2S/c1-17-8-5-9(13-11(12)16)10(15)14-6-3-2-4-7-14/h9H,2-8H2,1H3,(H3,12,13,16)
InChIKeyPAPRXHWPEFWKJW-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.79
Rot. Bonds5

About (4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea

(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea (PubChem CID 60634739) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is (4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea.

Molecular Properties

Compound Name(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
PubChem CID60634739
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
SMILESCSCCC(NC(N)=O)C(=O)N1CCCCC1
InChIInChI=1S/C11H21N3O2S/c1-17-8-5-9(13-11(12)16)10(15)14-6-3-2-4-7-14/h9H,2-8H2,1H3,(H3,12,13,16)
InChIKeyPAPRXHWPEFWKJW-UHFFFAOYSA-N
XLogP0.79
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
CID 43521348
[4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea
CID 62897597
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
[1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 112627501
N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
CID 60717358
methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate
CID 78926794
[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262570
[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262573
(2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide
CID 97184931
[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9496577
N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-phenoxyacetamide
CID 24820045
(2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide
CID 9218034

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea?
The IUPAC name of (4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea (CID 60634739) is (4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea.
What is the SMILES notation for (4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea?
The canonical SMILES for (4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea is CSCCC(NC(N)=O)C(=O)N1CCCCC1.
What is the InChIKey of (4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea?
The InChIKey is PAPRXHWPEFWKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-17-8-5-9(13-11(12)16)10(15)14-6-3-2-4-7-14/h9H,2-8H2,1H3,(H3,12,13,16).
What are the key properties of (4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea?
(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea has a molecular weight of 259.37 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea is sourced from PubChem (CID 60634739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).