3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide

C11H22N2OS — CID 106024016

IUPAC3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCC1CCCN1C
InChIInChI=1S/C11H22N2OS/c1-8(2)10(15)11(14)12-7-9-5-4-6-13(9)3/h8-10,15H,4-7H2,1-3H3,(H,12,14)
InChIKeyKKJHYWYDTUMQQZ-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.15
Rot. Bonds4

About 3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide

3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide (PubChem CID 106024016) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide.

Molecular Properties

Compound Name3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide
PubChem CID106024016
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCC1CCCN1C
InChIInChI=1S/C11H22N2OS/c1-8(2)10(15)11(14)12-7-9-5-4-6-13(9)3/h8-10,15H,4-7H2,1-3H3,(H,12,14)
InChIKeyKKJHYWYDTUMQQZ-UHFFFAOYSA-N
XLogP1.15
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1-methylpiperidin-2-yl)methyl]-2-sulfanylpropanamide
CID 107027013
2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 114138111
2-(aminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]pentanamide
CID 106024201
(2S)-2-amino-N-[(1-methylpiperidin-2-yl)methyl]butanamide
CID 79023299
N-cyclopropyl-2-[(1-methylpyrrolidin-2-yl)methylamino]propanamide
CID 106025328
2-[methyl-[(1-methylpyrrolidin-2-yl)methylcarbamoyl]amino]acetic acid
CID 106020947
2,2,3,3-tetrafluoro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide
CID 103733780
2-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-2-yl)methyl]butanamide
CID 76923658
4-methyl-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]pentanoic acid
CID 106021011
N-[(1-methylpyrrolidin-2-yl)methyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 106022346
1-amino-N-[(1-methylpyrrolidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 103814042
3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide
CID 106019321

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide?
The IUPAC name of 3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide (CID 106024016) is 3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide.
What is the SMILES notation for 3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide?
The canonical SMILES for 3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide is CC(C)C(S)C(=O)NCC1CCCN1C.
What is the InChIKey of 3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide?
The InChIKey is KKJHYWYDTUMQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-8(2)10(15)11(14)12-7-9-5-4-6-13(9)3/h8-10,15H,4-7H2,1-3H3,(H,12,14).
What are the key properties of 3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide?
3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide has a molecular weight of 230.38 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide is sourced from PubChem (CID 106024016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).