2-(3-methoxypyrrolidin-1-yl)butanethioamide

C9H18N2OS — CID 103533726

IUPAC2-(3-methoxypyrrolidin-1-yl)butanethioamide
SMILESCCC(C(N)=S)N1CCC(OC)C1
InChIInChI=1S/C9H18N2OS/c1-3-8(9(10)13)11-5-4-7(6-11)12-2/h7-8H,3-6H2,1-2H3,(H2,10,13)
InChIKeyONFRZUIQWDLLSR-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.77
Rot. Bonds4

About 2-(3-methoxypyrrolidin-1-yl)butanethioamide

2-(3-methoxypyrrolidin-1-yl)butanethioamide (PubChem CID 103533726) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-(3-methoxypyrrolidin-1-yl)butanethioamide.

Molecular Properties

Compound Name2-(3-methoxypyrrolidin-1-yl)butanethioamide
PubChem CID103533726
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-(3-methoxypyrrolidin-1-yl)butanethioamide
SMILESCCC(C(N)=S)N1CCC(OC)C1
InChIInChI=1S/C9H18N2OS/c1-3-8(9(10)13)11-5-4-7(6-11)12-2/h7-8H,3-6H2,1-2H3,(H2,10,13)
InChIKeyONFRZUIQWDLLSR-UHFFFAOYSA-N
XLogP0.77
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-methoxypyrrolidine
CID 146427472
3-(3-methoxypyrrolidin-1-yl)pentanoic acid
CID 103540425
(3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine
CID 162371914
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
CID 63341754
4-(3-methoxypyrrolidin-1-yl)pentan-2-ol
CID 103537676
2-(4-methoxypiperidin-1-yl)butan-1-amine
CID 43372672
4-ethylsulfanyl-2-(3-methoxypyrrolidin-1-yl)butan-1-amine
CID 103531652
3-(3-methoxypiperidin-1-yl)-2-methylpropanethioamide
CID 102958133
2-cyclopentyl-2-(3-methoxypyrrolidin-1-yl)ethanamine
CID 103531635
3-amino-2-(4-methoxypiperidin-1-yl)pentan-1-ol
CID 104840321
ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
CID 63344052
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]butanethioamide
CID 81464140

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypyrrolidin-1-yl)butanethioamide?
The IUPAC name of 2-(3-methoxypyrrolidin-1-yl)butanethioamide (CID 103533726) is 2-(3-methoxypyrrolidin-1-yl)butanethioamide.
What is the SMILES notation for 2-(3-methoxypyrrolidin-1-yl)butanethioamide?
The canonical SMILES for 2-(3-methoxypyrrolidin-1-yl)butanethioamide is CCC(C(N)=S)N1CCC(OC)C1.
What is the InChIKey of 2-(3-methoxypyrrolidin-1-yl)butanethioamide?
The InChIKey is ONFRZUIQWDLLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-3-8(9(10)13)11-5-4-7(6-11)12-2/h7-8H,3-6H2,1-2H3,(H2,10,13).
What are the key properties of 2-(3-methoxypyrrolidin-1-yl)butanethioamide?
2-(3-methoxypyrrolidin-1-yl)butanethioamide has a molecular weight of 202.32 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypyrrolidin-1-yl)butanethioamide is sourced from PubChem (CID 103533726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).