3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide

C11H22N2S2 — CID 115388958

IUPAC3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide
SMILESCCC1SCCSC1/C(N)=N/CC(C)C
InChIInChI=1S/C11H22N2S2/c1-4-9-10(15-6-5-14-9)11(12)13-7-8(2)3/h8-10H,4-7H2,1-3H3,(H2,12,13)
InChIKeyLUBIGBVFQGYVFG-UHFFFAOYSA-N
MW246.44 g/mol
LogP2.63
Rot. Bonds4

About 3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide

3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide (PubChem CID 115388958) has the molecular formula C11H22N2S2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide.

Molecular Properties

Compound Name3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide
PubChem CID115388958
Molecular FormulaC11H22N2S2
Molecular Weight246.44 g/mol
Exact Mass246.12
IUPAC Name3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide
SMILESCCC1SCCSC1/C(N)=N/CC(C)C
InChIInChI=1S/C11H22N2S2/c1-4-9-10(15-6-5-14-9)11(12)13-7-8(2)3/h8-10H,4-7H2,1-3H3,(H2,12,13)
InChIKeyLUBIGBVFQGYVFG-UHFFFAOYSA-N
XLogP2.63
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide?
The IUPAC name of 3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide (CID 115388958) is 3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide.
What is the SMILES notation for 3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide?
The canonical SMILES for 3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide is CCC1SCCSC1/C(N)=N/CC(C)C.
What is the InChIKey of 3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide?
The InChIKey is LUBIGBVFQGYVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S2/c1-4-9-10(15-6-5-14-9)11(12)13-7-8(2)3/h8-10H,4-7H2,1-3H3,(H2,12,13).
What are the key properties of 3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide?
3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide has a molecular weight of 246.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N'-(2-methylpropyl)-1,4-dithiane-2-carboximidamide is sourced from PubChem (CID 115388958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).