3-methyl-3-(3-methylsulfanylpropylamino)butanamide

C9H20N2OS — CID 104580425

IUPAC3-methyl-3-(3-methylsulfanylpropylamino)butanamide
SMILESCSCCCNC(C)(C)CC(N)=O
InChIInChI=1S/C9H20N2OS/c1-9(2,7-8(10)12)11-5-4-6-13-3/h11H,4-7H2,1-3H3,(H2,10,12)
InChIKeyBFSNSIJGDFREDV-UHFFFAOYSA-N
MW204.34 g/mol
LogP0.98
Rot. Bonds7

About 3-methyl-3-(3-methylsulfanylpropylamino)butanamide

3-methyl-3-(3-methylsulfanylpropylamino)butanamide (PubChem CID 104580425) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 3-methyl-3-(3-methylsulfanylpropylamino)butanamide.

Molecular Properties

Compound Name3-methyl-3-(3-methylsulfanylpropylamino)butanamide
PubChem CID104580425
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name3-methyl-3-(3-methylsulfanylpropylamino)butanamide
SMILESCSCCCNC(C)(C)CC(N)=O
InChIInChI=1S/C9H20N2OS/c1-9(2,7-8(10)12)11-5-4-6-13-3/h11H,4-7H2,1-3H3,(H2,10,12)
InChIKeyBFSNSIJGDFREDV-UHFFFAOYSA-N
XLogP0.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(3-methylsulfanylpropylamino)propanamide
CID 61218812
3-methyl-3-(pent-4-ynylamino)butanamide
CID 104580392
3-(hept-6-enylamino)-3-methylbutanamide
CID 107167055
3-methyl-3-(3-methylbut-3-enylamino)butanamide
CID 104926886
3-[(2,3-diamino-3-oxopropyl)amino]-3-methylbutanamide
CID 106097393
3-methyl-3-(2-propan-2-ylsulfonylethylamino)butanamide
CID 104580439
butyl 2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]acetate
CID 104580235
2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 106097960
2,2-dimethyl-3-(4-methylsulfanylbutylamino)propanamide
CID 106275046
1-tert-butyl-3-(3-methylsulfanylpropyl)urea
CID 115693455
3-[(2-hydroxy-3-methoxypropyl)amino]-3-methylbutanamide
CID 104580249
3-[[3-(dimethylamino)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 106096310

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-methylsulfanylpropylamino)butanamide?
The IUPAC name of 3-methyl-3-(3-methylsulfanylpropylamino)butanamide (CID 104580425) is 3-methyl-3-(3-methylsulfanylpropylamino)butanamide.
What is the SMILES notation for 3-methyl-3-(3-methylsulfanylpropylamino)butanamide?
The canonical SMILES for 3-methyl-3-(3-methylsulfanylpropylamino)butanamide is CSCCCNC(C)(C)CC(N)=O.
What is the InChIKey of 3-methyl-3-(3-methylsulfanylpropylamino)butanamide?
The InChIKey is BFSNSIJGDFREDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-9(2,7-8(10)12)11-5-4-6-13-3/h11H,4-7H2,1-3H3,(H2,10,12).
What are the key properties of 3-methyl-3-(3-methylsulfanylpropylamino)butanamide?
3-methyl-3-(3-methylsulfanylpropylamino)butanamide has a molecular weight of 204.34 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-methylsulfanylpropylamino)butanamide is sourced from PubChem (CID 104580425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).