2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide

C13H20N2S2 — CID 113385931

IUPAC2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SCC)cccc1SCC(C)C
InChIInChI=1S/C13H20N2S2/c1-4-16-10-6-5-7-11(12(10)13(14)15)17-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H3,14,15)
InChIKeyXFUYECVCTYDOIS-UHFFFAOYSA-N
MW268.45 g/mol
LogP3.83
Rot. Bonds6

About 2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide

2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide (PubChem CID 113385931) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide
PubChem CID113385931
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SCC)cccc1SCC(C)C
InChIInChI=1S/C13H20N2S2/c1-4-16-10-6-5-7-11(12(10)13(14)15)17-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H3,14,15)
InChIKeyXFUYECVCTYDOIS-UHFFFAOYSA-N
XLogP3.83
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
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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Related Compounds

2-chloro-6-ethylsulfanylbenzenecarboximidamide
CID 62495699
2-bromo-6-ethylsulfanylbenzenecarboximidamide
CID 114884380
2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide
CID 107750121
2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide
CID 113385854
2-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide
CID 102698438
2-fluoro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 79522863
2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide
CID 106669765
2-ethylsulfanyl-N'-hydroxy-6-(2-methylbutylsulfanyl)benzenecarboximidamide
CID 107749725
2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 114797865
2-[ethyl(2-methylpropyl)amino]-6-methylsulfanylbenzenecarboximidamide
CID 113385837
2-butan-2-ylsulfanyl-6-fluorobenzenecarboximidamide
CID 79523193
N'-hydroxy-2-(2-methylpropylsulfanyl)-6-methylsulfanylbenzenecarboximidamide
CID 113385916

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide?
The IUPAC name of 2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide (CID 113385931) is 2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1c(SCC)cccc1SCC(C)C.
What is the InChIKey of 2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide?
The InChIKey is XFUYECVCTYDOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-4-16-10-6-5-7-11(12(10)13(14)15)17-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H3,14,15).
What are the key properties of 2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide?
2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide has a molecular weight of 268.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 113385931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).