N,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide

C12H27N3O3S — CID 178139900

IUPACN,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide
SMILESCCCC(=O)N(CC)CC.CNC(=O)CSCNO
InChIInChI=1S/C8H17NO.C4H10N2O2S/c1-4-7-8(10)9(5-2)6-3;1-5-4(7)2-9-3-6-8/h4-7H2,1-3H3;6,8H,2-3H2,1H3,(H,5,7)
InChIKeyBDHLGBQIJWSNEY-UHFFFAOYSA-N
MW293.43 g/mol
LogP1.06
Rot. Bonds8

About N,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide

N,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide (PubChem CID 178139900) has the molecular formula C12H27N3O3S and a molecular weight of 293.43 g/mol. Its IUPAC name is N,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide
PubChem CID178139900
Molecular FormulaC12H27N3O3S
Molecular Weight293.43 g/mol
Exact Mass293.18
IUPAC NameN,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide
SMILESCCCC(=O)N(CC)CC.CNC(=O)CSCNO
InChIInChI=1S/C8H17NO.C4H10N2O2S/c1-4-7-8(10)9(5-2)6-3;1-5-4(7)2-9-3-6-8/h4-7H2,1-3H3;6,8H,2-3H2,1H3,(H,5,7)
InChIKeyBDHLGBQIJWSNEY-UHFFFAOYSA-N
XLogP1.06
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N',N'-diethyl-N-methylbutanediamide
CID 177056307
N-ethyl-3-(ethylamino)-N-[2-(methylamino)-2-oxoethyl]propanamide
CID 62832119
4-amino-N-ethyl-N-[2-(methylamino)-2-oxoethyl]butanamide
CID 43579108
3-(2-amino-2-oxoethyl)sulfanyl-N,N-diethylpropanamide
CID 60734352
2-amino-N-ethyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 43579092
N,N-diethyl-3-(methylcarbamoylamino)propanamide
CID 115588408
S-[2-(methylamino)-2-oxoethyl] hexanethioate
CID 11557503
4-[[2-(methylamino)-2-oxoethyl]-propylamino]-4-oxobutanoic acid
CID 61041902
N-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]benzamide
CID 59710611
N,N-diethylbutanamide;N,N-dimethylpropanamide;N-ethyl-N-methylpropanamide
CID 18387019
6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid
CID 58195803
N-ethyl-N-octylbutanamide
CID 138793187

Frequently Asked Questions

What is the IUPAC name of N,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide?
The IUPAC name of N,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide (CID 178139900) is N,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide.
What is the SMILES notation for N,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide?
The canonical SMILES for N,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide is CCCC(=O)N(CC)CC.CNC(=O)CSCNO.
What is the InChIKey of N,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide?
The InChIKey is BDHLGBQIJWSNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO.C4H10N2O2S/c1-4-7-8(10)9(5-2)6-3;1-5-4(7)2-9-3-6-8/h4-7H2,1-3H3;6,8H,2-3H2,1H3,(H,5,7).
What are the key properties of N,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide?
N,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide has a molecular weight of 293.43 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylbutanamide;2-[(hydroxyamino)methylsulfanyl]-N-methylacetamide is sourced from PubChem (CID 178139900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).