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

C12H23N3O3S — CID 102785841

IUPAC[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCCC(NC(N)=O)C(=O)N1CCC(C)C1CO
InChIInChI=1S/C12H23N3O3S/c1-8-3-5-15(10(8)7-16)11(17)9(4-6-19-2)14-12(13)18/h8-10,16H,3-7H2,1-2H3,(H3,13,14,18)
InChIKeyICXJANUGSYFXOL-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.01
Rot. Bonds6

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

[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (PubChem CID 102785841) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is [1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
PubChem CID102785841
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCCC(NC(N)=O)C(=O)N1CCC(C)C1CO
InChIInChI=1S/C12H23N3O3S/c1-8-3-5-15(10(8)7-16)11(17)9(4-6-19-2)14-12(13)18/h8-10,16H,3-7H2,1-2H3,(H3,13,14,18)
InChIKeyICXJANUGSYFXOL-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

Analyze [1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713686
(2S,4R)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857107
N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769970
(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739
[1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 112627501
[1-(4-hydroxy-1,2-oxazolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 112736699
methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate
CID 78926794
2-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 102780574
2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
CID 43521348
N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide
CID 102784278
2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 102778404
methyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102738593

Frequently Asked Questions

What is the IUPAC name of [1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The IUPAC name of [1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (CID 102785841) is [1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is CSCCC(NC(N)=O)C(=O)N1CCC(C)C1CO.
What is the InChIKey of [1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The InChIKey is ICXJANUGSYFXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-8-3-5-15(10(8)7-16)11(17)9(4-6-19-2)14-12(13)18/h8-10,16H,3-7H2,1-2H3,(H3,13,14,18).
What are the key properties of [1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
[1-[2-(hydroxymethyl)-3-methylpyrrolidin-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-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 102785841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).