2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide

C13H19N3O2S — CID 106669765

IUPAC2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SCC)cccc1N1CC(O)C(O)C1
InChIInChI=1S/C13H19N3O2S/c1-2-19-11-5-3-4-8(12(11)13(14)15)16-6-9(17)10(18)7-16/h3-5,9-10,17-18H,2,6-7H2,1H3,(H3,14,15)
InChIKeyDEMLYRWZNNNZOD-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.62
Rot. Bonds4

About 2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide

2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide (PubChem CID 106669765) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide
PubChem CID106669765
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SCC)cccc1N1CC(O)C(O)C1
InChIInChI=1S/C13H19N3O2S/c1-2-19-11-5-3-4-8(12(11)13(14)15)16-6-9(17)10(18)7-16/h3-5,9-10,17-18H,2,6-7H2,1H3,(H3,14,15)
InChIKeyDEMLYRWZNNNZOD-UHFFFAOYSA-N
XLogP0.62
TPSA93.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 107480056
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide
CID 107480088
N'-hydroxy-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide
CID 107480127
2-[2,2-Difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanylbenzenecarboximidamide
CID 107480194
2-[2,2-Difluoroethyl(2-hydroxyethyl)amino]-6-methylsulfanylbenzenecarboximidamide
CID 107480209
2-Ethylsulfanyl-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 107480227
2-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide
CID 107480243
4-(3-Amino-2-methylphenyl)sulfanylpyrrolidin-3-ol
CID 79143368
N'-hydroxy-2-[(2-hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide
CID 102632395
2-Ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide
CID 102632423
2-[(2-Hydroxycyclohexyl)-methylamino]-6-methylsulfanylbenzenecarboximidamide
CID 102632439
2-Ethylsulfanyl-6-(2-methoxypropylamino)benzenecarboximidamide
CID 102698438

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide?
The IUPAC name of 2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide (CID 106669765) is 2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide?
The canonical SMILES for 2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide is [H]/N=C(\N)c1c(SCC)cccc1N1CC(O)C(O)C1.
What is the InChIKey of 2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide?
The InChIKey is DEMLYRWZNNNZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-2-19-11-5-3-4-8(12(11)13(14)15)16-6-9(17)10(18)7-16/h3-5,9-10,17-18H,2,6-7H2,1H3,(H3,14,15).
What are the key properties of 2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide?
2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide has a molecular weight of 281.38 g/mol, XLogP of 0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 106669765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).