[1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea

C12H23N3O3S — CID 112627501

IUPAC[1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCCC(NC(N)=O)C(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C12H23N3O3S/c1-8(16)9-3-5-15(7-9)11(17)10(4-6-19-2)14-12(13)18/h8-10,16H,3-7H2,1-2H3,(H3,13,14,18)
InChIKeyVAWDSFJDLNIQKA-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.01
Rot. Bonds6

About [1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea

[1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (PubChem CID 112627501) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is [1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
PubChem CID112627501
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name[1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCCC(NC(N)=O)C(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C12H23N3O3S/c1-8(16)9-3-5-15(7-9)11(17)10(4-6-19-2)14-12(13)18/h8-10,16H,3-7H2,1-2H3,(H3,13,14,18)
InChIKeyVAWDSFJDLNIQKA-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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Related Compounds

(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739
[1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 112627448
[1-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
CID 106837135
methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate
CID 78926794
2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
CID 43521348
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid
CID 119349803
[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 102785841
[4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea
CID 62897597
(2S)-2-amino-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 103942735
[1-(3-hydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]urea
CID 62918442
[1-(4-hydroxy-1,2-oxazolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 112736699

Frequently Asked Questions

What is the IUPAC name of [1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The IUPAC name of [1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (CID 112627501) is [1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is CSCCC(NC(N)=O)C(=O)N1CCC(C(C)O)C1.
What is the InChIKey of [1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The InChIKey is VAWDSFJDLNIQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-8(16)9-3-5-15(7-9)11(17)10(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-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
[1-[3-(1-hydroxyethyl)pyrrolidin-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-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 112627501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).