2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide

C13H21N3S — CID 113385854

IUPAC2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(NC(C)(C)C)cccc1SCC
InChIInChI=1S/C13H21N3S/c1-5-17-10-8-6-7-9(11(10)12(14)15)16-13(2,3)4/h6-8,16H,5H2,1-4H3,(H3,14,15)
InChIKeyDFKFPHNJGYCSNA-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.29
Rot. Bonds4

About 2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide

2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide (PubChem CID 113385854) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide
PubChem CID113385854
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(NC(C)(C)C)cccc1SCC
InChIInChI=1S/C13H21N3S/c1-5-17-10-8-6-7-9(11(10)12(14)15)16-13(2,3)4/h6-8,16H,5H2,1-4H3,(H3,14,15)
InChIKeyDFKFPHNJGYCSNA-UHFFFAOYSA-N
XLogP3.29
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.29
H-Bond Donors ≤ 53
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-ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide
CID 102698438
2-ethylsulfanyl-6-(2-methylpropylsulfanyl)benzenecarboximidamide
CID 113385931
2-chloro-6-ethylsulfanylbenzenecarboximidamide
CID 62495699
2-bromo-6-ethylsulfanylbenzenecarboximidamide
CID 114884380
2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide
CID 106669765
2-bromo-6-(2-methylbutylsulfanyl)benzenecarboximidamide
CID 107750121
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-ethylsulfanylbenzoic acid
CID 107854851
2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 114797865
2-fluoro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 79522863
2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide
CID 107418781
2-bromo-6-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 114884393
2-fluoro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 79522698

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide?
The IUPAC name of 2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide (CID 113385854) is 2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide?
The canonical SMILES for 2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide is [H]/N=C(\N)c1c(NC(C)(C)C)cccc1SCC.
What is the InChIKey of 2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide?
The InChIKey is DFKFPHNJGYCSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-5-17-10-8-6-7-9(11(10)12(14)15)16-13(2,3)4/h6-8,16H,5H2,1-4H3,(H3,14,15).
What are the key properties of 2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide?
2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide has a molecular weight of 251.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 113385854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).