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'}

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Related Compounds

methyl 2-cyano-4-fluoro-3-methoxybenzoate
CID 134649611
3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile
CID 177011449
3-fluoro-6-iodo-2-methoxybenzonitrile
CID 168780938
S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate
CID 177010592
4-fluoro-2-methoxybenzene-1,3-dicarbonitrile
CID 118901962
6-(cyanomethylamino)-2,3-dimethoxybenzonitrile
CID 102169202
2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166168481
2,4-difluoro-3-methoxybenzonitrile
CID 3862763
1-[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione;3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile
CID 177011448
2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 177011433
N-[(3,6-difluoro-2-methoxyphenyl)methyl]hydroxylamine
CID 117281310
3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile
CID 117286568

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).