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

C12H17F2N3OS — CID 107480209

IUPAC2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-methylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SC)cccc1N(CCO)CC(F)F
InChIInChI=1S/C12H17F2N3OS/c1-19-9-4-2-3-8(11(9)12(15)16)17(5-6-18)7-10(13)14/h2-4,10,18H,5-7H2,1H3,(H3,15,16)
InChIKeySGZSCOAXWWGMSD-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.76
Rot. Bonds7

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

2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-methylsulfanylbenzenecarboximidamide (PubChem CID 107480209) has the molecular formula C12H17F2N3OS and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-methylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-methylsulfanylbenzenecarboximidamide
PubChem CID107480209
Molecular FormulaC12H17F2N3OS
Molecular Weight289.35 g/mol
Exact Mass289.11
IUPAC Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-methylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SC)cccc1N(CCO)CC(F)F
InChIInChI=1S/C12H17F2N3OS/c1-19-9-4-2-3-8(11(9)12(15)16)17(5-6-18)7-10(13)14/h2-4,10,18H,5-7H2,1H3,(H3,15,16)
InChIKeySGZSCOAXWWGMSD-UHFFFAOYSA-N
XLogP1.76
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-methylsulfanylbenzenecarboximidamide?
The IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-methylsulfanylbenzenecarboximidamide (CID 107480209) is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-methylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-methylsulfanylbenzenecarboximidamide?
The canonical SMILES for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-methylsulfanylbenzenecarboximidamide is [H]/N=C(\N)c1c(SC)cccc1N(CCO)CC(F)F.
What is the InChIKey of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-methylsulfanylbenzenecarboximidamide?
The InChIKey is SGZSCOAXWWGMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3OS/c1-19-9-4-2-3-8(11(9)12(15)16)17(5-6-18)7-10(13)14/h2-4,10,18H,5-7H2,1H3,(H3,15,16).
What are the key properties of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-methylsulfanylbenzenecarboximidamide?
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-methylsulfanylbenzenecarboximidamide has a molecular weight of 289.35 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-methylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 107480209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).