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

C13H28N2OS — CID 107019789

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C13H28N2OS/c1-9(2)12(17)13(16)14-7-8-15(10(3)4)11(5)6/h9-12,17H,7-8H2,1-6H3,(H,14,16)
InChIKeyXKIZCFUMHITAFM-UHFFFAOYSA-N
MW260.45 g/mol
LogP2.18
Rot. Bonds7

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

N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide (PubChem CID 107019789) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide
PubChem CID107019789
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C13H28N2OS/c1-9(2)12(17)13(16)14-7-8-15(10(3)4)11(5)6/h9-12,17H,7-8H2,1-6H3,(H,14,16)
InChIKeyXKIZCFUMHITAFM-UHFFFAOYSA-N
XLogP2.18
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 52.18
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

3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide
CID 106040675
3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide
CID 107023632
1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-hydroxyethyl)urea
CID 110894307
3-methyl-N-pentyl-2-sulfanylbutanamide
CID 107020320
N-[2-[di(propan-2-yl)amino]ethyl]-3-oxobutanamide
CID 18071565
N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide
CID 107023481
N-[2-[di(propan-2-yl)amino]ethyl]-2-methylprop-2-enamide
CID 87732978
propan-2-yl N-[2-[di(propan-2-yl)amino]ethyl]carbamate
CID 116653876
(2R)-2-amino-N-[2-[di(propan-2-yl)amino]ethyl]pentanamide
CID 103813236
N-[2-(ethylsulfamoyl)ethyl]-3-methyl-2-sulfanylbutanamide
CID 106340115
(2R)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009736
2-amino-N-[2-[di(propan-2-yl)amino]ethyl]-3-methoxypropanamide
CID 81081227

Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide (CID 107019789) is N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide is CC(C)C(S)C(=O)NCCN(C(C)C)C(C)C.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide?
The InChIKey is XKIZCFUMHITAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-9(2)12(17)13(16)14-7-8-15(10(3)4)11(5)6/h9-12,17H,7-8H2,1-6H3,(H,14,16).
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide?
N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide has a molecular weight of 260.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide is sourced from PubChem (CID 107019789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).