N,N'-bis(3-methylbutyl)ethanedithioamide

C12H24N2S2 — CID 12029445

IUPACN,N'-bis(3-methylbutyl)ethanedithioamide
SMILESCC(C)CCNC(=S)C(=S)NCCC(C)C
InChIInChI=1S/C12H24N2S2/c1-9(2)5-7-13-11(15)12(16)14-8-6-10(3)4/h9-10H,5-8H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyABASQCXHZLJQJI-UHFFFAOYSA-N
MW260.47 g/mol
LogP2.91
Rot. Bonds6

About N,N'-bis(3-methylbutyl)ethanedithioamide

N,N'-bis(3-methylbutyl)ethanedithioamide (PubChem CID 12029445) has the molecular formula C12H24N2S2 and a molecular weight of 260.47 g/mol. Its IUPAC name is N,N'-bis(3-methylbutyl)ethanedithioamide.

Molecular Properties

Compound NameN,N'-bis(3-methylbutyl)ethanedithioamide
PubChem CID12029445
Molecular FormulaC12H24N2S2
Molecular Weight260.47 g/mol
Exact Mass260.14
IUPAC NameN,N'-bis(3-methylbutyl)ethanedithioamide
SMILESCC(C)CCNC(=S)C(=S)NCCC(C)C
InChIInChI=1S/C12H24N2S2/c1-9(2)5-7-13-11(15)12(16)14-8-6-10(3)4/h9-10H,5-8H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyABASQCXHZLJQJI-UHFFFAOYSA-N
XLogP2.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-methylbutyl)ethanedithioamide?
The IUPAC name of N,N'-bis(3-methylbutyl)ethanedithioamide (CID 12029445) is N,N'-bis(3-methylbutyl)ethanedithioamide.
What is the SMILES notation for N,N'-bis(3-methylbutyl)ethanedithioamide?
The canonical SMILES for N,N'-bis(3-methylbutyl)ethanedithioamide is CC(C)CCNC(=S)C(=S)NCCC(C)C.
What is the InChIKey of N,N'-bis(3-methylbutyl)ethanedithioamide?
The InChIKey is ABASQCXHZLJQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S2/c1-9(2)5-7-13-11(15)12(16)14-8-6-10(3)4/h9-10H,5-8H2,1-4H3,(H,13,15)(H,14,16).
What are the key properties of N,N'-bis(3-methylbutyl)ethanedithioamide?
N,N'-bis(3-methylbutyl)ethanedithioamide has a molecular weight of 260.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-methylbutyl)ethanedithioamide is sourced from PubChem (CID 12029445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).