3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile

C11H14FN3O2S — CID 177011996

IUPAC3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile
SMILESCOc1c(F)ccc(NSN(C)CCO)c1C#N
InChIInChI=1S/C11H14FN3O2S/c1-15(5-6-16)18-14-10-4-3-9(12)11(17-2)8(10)7-13/h3-4,14,16H,5-6H2,1-2H3
InChIKeyNXBIJSVHPKLAGO-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.61
Rot. Bonds6

About 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile

3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile (PubChem CID 177011996) has the molecular formula C11H14FN3O2S and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile
PubChem CID177011996
Molecular FormulaC11H14FN3O2S
Molecular Weight271.32 g/mol
Exact Mass271.08
IUPAC Name3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile
SMILESCOc1c(F)ccc(NSN(C)CCO)c1C#N
InChIInChI=1S/C11H14FN3O2S/c1-15(5-6-16)18-14-10-4-3-9(12)11(17-2)8(10)7-13/h3-4,14,16H,5-6H2,1-2H3
InChIKeyNXBIJSVHPKLAGO-UHFFFAOYSA-N
XLogP1.61
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile?
The IUPAC name of 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile (CID 177011996) is 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile.
What is the SMILES notation for 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile?
The canonical SMILES for 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile is COc1c(F)ccc(NSN(C)CCO)c1C#N.
What is the InChIKey of 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile?
The InChIKey is NXBIJSVHPKLAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2S/c1-15(5-6-16)18-14-10-4-3-9(12)11(17-2)8(10)7-13/h3-4,14,16H,5-6H2,1-2H3.
What are the key properties of 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile?
3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-methoxybenzonitrile is sourced from PubChem (CID 177011996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).