N',N'-dimethyl-N-(2-sulfanylethyl)butanediamide

C8H16N2O2S — CID 19607273

IUPACN',N'-dimethyl-N-(2-sulfanylethyl)butanediamide
SMILESCN(C)C(=O)CCC(=O)NCCS
InChIInChI=1S/C8H16N2O2S/c1-10(2)8(12)4-3-7(11)9-5-6-13/h13H,3-6H2,1-2H3,(H,9,11)
InChIKeyNPWKMOXHWAOFPS-UHFFFAOYSA-N
MW204.29 g/mol
LogP-0.10
Rot. Bonds5

About N',N'-dimethyl-N-(2-sulfanylethyl)butanediamide

N',N'-dimethyl-N-(2-sulfanylethyl)butanediamide (PubChem CID 19607273) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is N',N'-dimethyl-N-(2-sulfanylethyl)butanediamide.

Molecular Properties

Compound NameN',N'-dimethyl-N-(2-sulfanylethyl)butanediamide
PubChem CID19607273
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC NameN',N'-dimethyl-N-(2-sulfanylethyl)butanediamide
SMILESCN(C)C(=O)CCC(=O)NCCS
InChIInChI=1S/C8H16N2O2S/c1-10(2)8(12)4-3-7(11)9-5-6-13/h13H,3-6H2,1-2H3,(H,9,11)
InChIKeyNPWKMOXHWAOFPS-UHFFFAOYSA-N
XLogP-0.10
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(2-sulfanylethyl)butanediamide?
The IUPAC name of N',N'-dimethyl-N-(2-sulfanylethyl)butanediamide (CID 19607273) is N',N'-dimethyl-N-(2-sulfanylethyl)butanediamide.
What is the SMILES notation for N',N'-dimethyl-N-(2-sulfanylethyl)butanediamide?
The canonical SMILES for N',N'-dimethyl-N-(2-sulfanylethyl)butanediamide is CN(C)C(=O)CCC(=O)NCCS.
What is the InChIKey of N',N'-dimethyl-N-(2-sulfanylethyl)butanediamide?
The InChIKey is NPWKMOXHWAOFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-10(2)8(12)4-3-7(11)9-5-6-13/h13H,3-6H2,1-2H3,(H,9,11).
What are the key properties of N',N'-dimethyl-N-(2-sulfanylethyl)butanediamide?
N',N'-dimethyl-N-(2-sulfanylethyl)butanediamide has a molecular weight of 204.29 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(2-sulfanylethyl)butanediamide is sourced from PubChem (CID 19607273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).