N-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide

C13H20N2OS — CID 107032618

IUPACN-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide
SMILESCCN(Cc1ccccn1)C(=O)C(S)C(C)C
InChIInChI=1S/C13H20N2OS/c1-4-15(13(16)12(17)10(2)3)9-11-7-5-6-8-14-11/h5-8,10,12,17H,4,9H2,1-3H3
InChIKeyKUQKCCIWSSXBSQ-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.38
Rot. Bonds5

About N-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide

N-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide (PubChem CID 107032618) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is N-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide
PubChem CID107032618
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC NameN-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide
SMILESCCN(Cc1ccccn1)C(=O)C(S)C(C)C
InChIInChI=1S/C13H20N2OS/c1-4-15(13(16)12(17)10(2)3)9-11-7-5-6-8-14-11/h5-8,10,12,17H,4,9H2,1-3H3
InChIKeyKUQKCCIWSSXBSQ-UHFFFAOYSA-N
XLogP2.38
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide
CID 107032625
2-amino-N-ethyl-3-phenyl-N-(pyridin-2-ylmethyl)propanamide;dihydrochloride
CID 119885181
(2S)-2-[bis(pyridin-2-ylmethyl)amino]-N,N-bis(pyridin-2-ylmethyl)propanamide
CID 102088447
3-amino-N-ethyl-N-(pyridin-2-ylmethyl)propanamide
CID 39241658
3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid
CID 115186252
2-amino-N-ethyl-2-(1-methylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 115290980
N-ethyl-2-fluoro-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 114037745
2-methyl-3-[propanoyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82323327
N-(2-methoxyethyl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 61242497
5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid
CID 141092997
2-chloro-N-methyl-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 43565135
N-(furan-2-ylmethyl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 4085276

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide?
The IUPAC name of N-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide (CID 107032618) is N-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide.
What is the SMILES notation for N-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide?
The canonical SMILES for N-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide is CCN(Cc1ccccn1)C(=O)C(S)C(C)C.
What is the InChIKey of N-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide?
The InChIKey is KUQKCCIWSSXBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-4-15(13(16)12(17)10(2)3)9-11-7-5-6-8-14-11/h5-8,10,12,17H,4,9H2,1-3H3.
What are the key properties of N-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide?
N-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide has a molecular weight of 252.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide is sourced from PubChem (CID 107032618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).