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

C12H16F3N3OS — CID 107480243

IUPAC2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SC)cccc1N(CCO)CC(F)(F)F
InChIInChI=1S/C12H16F3N3OS/c1-20-9-4-2-3-8(10(9)11(16)17)18(5-6-19)7-12(13,14)15/h2-4,19H,5-7H2,1H3,(H3,16,17)
InChIKeyUNOMHGMXMHRHAY-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.05
Rot. Bonds6

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

2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide (PubChem CID 107480243) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide
PubChem CID107480243
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC Name2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SC)cccc1N(CCO)CC(F)(F)F
InChIInChI=1S/C12H16F3N3OS/c1-20-9-4-2-3-8(10(9)11(16)17)18(5-6-19)7-12(13,14)15/h2-4,19H,5-7H2,1H3,(H3,16,17)
InChIKeyUNOMHGMXMHRHAY-UHFFFAOYSA-N
XLogP2.05
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.05
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-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide?
The IUPAC name of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide (CID 107480243) is 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide?
The canonical SMILES for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide is [H]/N=C(\N)c1c(SC)cccc1N(CCO)CC(F)(F)F.
What is the InChIKey of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide?
The InChIKey is UNOMHGMXMHRHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c1-20-9-4-2-3-8(10(9)11(16)17)18(5-6-19)7-12(13,14)15/h2-4,19H,5-7H2,1H3,(H3,16,17).
What are the key properties of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide?
2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide has a molecular weight of 307.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-6-methylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 107480243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).