2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide

C12H17F2N3O2S — CID 107480088

IUPAC2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide
SMILESCSc1cccc(N(CCO)CC(F)F)c1/C(N)=N/O
InChIInChI=1S/C12H17F2N3O2S/c1-20-9-4-2-3-8(11(9)12(15)16-19)17(5-6-18)7-10(13)14/h2-4,10,18-19H,5-7H2,1H3,(H2,15,16)
InChIKeyJKRMZWXMZPHOHS-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.57
Rot. Bonds7

About 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide

2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide (PubChem CID 107480088) has the molecular formula C12H17F2N3O2S and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide
PubChem CID107480088
Molecular FormulaC12H17F2N3O2S
Molecular Weight305.35 g/mol
Exact Mass305.10
IUPAC Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide
SMILESCSc1cccc(N(CCO)CC(F)F)c1/C(N)=N/O
InChIInChI=1S/C12H17F2N3O2S/c1-20-9-4-2-3-8(11(9)12(15)16-19)17(5-6-18)7-10(13)14/h2-4,10,18-19H,5-7H2,1H3,(H2,15,16)
InChIKeyJKRMZWXMZPHOHS-UHFFFAOYSA-N
XLogP1.57
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide?
The IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide (CID 107480088) is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide?
The canonical SMILES for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide is CSc1cccc(N(CCO)CC(F)F)c1/C(N)=N/O.
What is the InChIKey of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide?
The InChIKey is JKRMZWXMZPHOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2S/c1-20-9-4-2-3-8(11(9)12(15)16-19)17(5-6-18)7-10(13)14/h2-4,10,18-19H,5-7H2,1H3,(H2,15,16).
What are the key properties of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide?
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide has a molecular weight of 305.35 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 107480088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).