[1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea

C12H23N3O3S — CID 43422464

IUPAC[1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCCC(NC(N)=O)C(=O)N1CCCC(CO)C1
InChIInChI=1S/C12H23N3O3S/c1-19-6-4-10(14-12(13)18)11(17)15-5-2-3-9(7-15)8-16/h9-10,16H,2-8H2,1H3,(H3,13,14,18)
InChIKeyMICSLKGDGZQWBF-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.01
Rot. Bonds6

About [1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea

[1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (PubChem CID 43422464) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is [1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
PubChem CID43422464
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name[1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCCC(NC(N)=O)C(=O)N1CCCC(CO)C1
InChIInChI=1S/C12H23N3O3S/c1-19-6-4-10(14-12(13)18)11(17)15-5-2-3-9(7-15)8-16/h9-10,16H,2-8H2,1H3,(H3,13,14,18)
InChIKeyMICSLKGDGZQWBF-UHFFFAOYSA-N
XLogP0.01
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The IUPAC name of [1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (CID 43422464) is [1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is CSCCC(NC(N)=O)C(=O)N1CCCC(CO)C1.
What is the InChIKey of [1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The InChIKey is MICSLKGDGZQWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-19-6-4-10(14-12(13)18)11(17)15-5-2-3-9(7-15)8-16/h9-10,16H,2-8H2,1H3,(H3,13,14,18).
What are the key properties of [1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
[1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea has a molecular weight of 289.40 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 43422464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).