3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide

C12H18N2OS — CID 107028117

IUPAC3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide
SMILESCc1cccc(CNC(=O)C(S)C(C)C)n1
InChIInChI=1S/C12H18N2OS/c1-8(2)11(16)12(15)13-7-10-6-4-5-9(3)14-10/h4-6,8,11,16H,7H2,1-3H3,(H,13,15)
InChIKeyQMOVZMVVGOQPDP-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.96
Rot. Bonds4

About 3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide

3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide (PubChem CID 107028117) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide.

Molecular Properties

Compound Name3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide
PubChem CID107028117
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide
SMILESCc1cccc(CNC(=O)C(S)C(C)C)n1
InChIInChI=1S/C12H18N2OS/c1-8(2)11(16)12(15)13-7-10-6-4-5-9(3)14-10/h4-6,8,11,16H,7H2,1-3H3,(H,13,15)
InChIKeyQMOVZMVVGOQPDP-UHFFFAOYSA-N
XLogP1.96
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.96
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

2-amino-3-methyl-N-[(6-methyl-2-pyridinyl)methyl]butanamide
CID 62307698
2-methoxy-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 112686238
(2S)-2-amino-N-[(6-methyl-2-pyridinyl)methyl]butanamide
CID 79022904
2-[(6-methyl-2-pyridinyl)methylamino]-2-oxoacetic acid
CID 62306859
2-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-2-pyridinyl)methyl]butanamide
CID 76939038
2-methoxy-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylacetamide
CID 77097676
2-[3-(hydroxymethyl)phenoxy]-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 109388909
2-(3-methyl-4-propan-2-ylphenoxy)-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 87041727
2-methyl-N-[3-[(6-methyl-2-pyridinyl)methylcarbamoylamino]phenyl]propanamide
CID 87009612
4-methyl-5-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 82015095
3-amino-N-[(6-methyl-2-pyridinyl)methyl]-3-sulfanylidenepropanamide
CID 62306669
N-[(6-methyl-2-pyridinyl)methyl]cyclopropanecarboxamide
CID 61150907

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide?
The IUPAC name of 3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide (CID 107028117) is 3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide.
What is the SMILES notation for 3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide?
The canonical SMILES for 3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide is Cc1cccc(CNC(=O)C(S)C(C)C)n1.
What is the InChIKey of 3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide?
The InChIKey is QMOVZMVVGOQPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8(2)11(16)12(15)13-7-10-6-4-5-9(3)14-10/h4-6,8,11,16H,7H2,1-3H3,(H,13,15).
What are the key properties of 3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide?
3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide has a molecular weight of 238.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylbutanamide is sourced from PubChem (CID 107028117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).