3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide

C12H26N2OS — CID 106040675

IUPAC3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCCCN(C)C(C)C
InChIInChI=1S/C12H26N2OS/c1-9(2)11(16)12(15)13-7-6-8-14(5)10(3)4/h9-11,16H,6-8H2,1-5H3,(H,13,15)
InChIKeyCMOHYMIRMQSXLQ-UHFFFAOYSA-N
MW246.42 g/mol
LogP1.79
Rot. Bonds7

About 3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide

3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide (PubChem CID 106040675) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide.

Molecular Properties

Compound Name3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide
PubChem CID106040675
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCCCN(C)C(C)C
InChIInChI=1S/C12H26N2OS/c1-9(2)11(16)12(15)13-7-6-8-14(5)10(3)4/h9-11,16H,6-8H2,1-5H3,(H,13,15)
InChIKeyCMOHYMIRMQSXLQ-UHFFFAOYSA-N
XLogP1.79
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047587
(2S)-2-amino-3,3-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 114140545
N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide
CID 107019789
2-cyano-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 106034255
2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 106047623
2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 114139141
3-methyl-N-pentyl-2-sulfanylbutanamide
CID 107020320
N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide
CID 107023481
2-amino-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047758
2-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]pentanamide
CID 114140198
3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide
CID 107023632
2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide
CID 107769401

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide?
The IUPAC name of 3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide (CID 106040675) is 3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide.
What is the SMILES notation for 3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide?
The canonical SMILES for 3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide is CC(C)C(S)C(=O)NCCCN(C)C(C)C.
What is the InChIKey of 3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide?
The InChIKey is CMOHYMIRMQSXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-9(2)11(16)12(15)13-7-6-8-14(5)10(3)4/h9-11,16H,6-8H2,1-5H3,(H,13,15).
What are the key properties of 3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide?
3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide has a molecular weight of 246.42 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide is sourced from PubChem (CID 106040675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).