7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one

C14H15FN2O2S — CID 22073144

IUPAC7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one
SMILESCCC(C)CN1C(=O)COc2cc(F)c(N=C=S)cc21
InChIInChI=1S/C14H15FN2O2S/c1-3-9(2)6-17-12-5-11(16-8-20)10(15)4-13(12)19-7-14(17)18/h4-5,9H,3,6-7H2,1-2H3
InChIKeyHWBRRFGBKFXKBV-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.33
Rot. Bonds4

About 7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one

7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one (PubChem CID 22073144) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one
PubChem CID22073144
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one
SMILESCCC(C)CN1C(=O)COc2cc(F)c(N=C=S)cc21
InChIInChI=1S/C14H15FN2O2S/c1-3-9(2)6-17-12-5-11(16-8-20)10(15)4-13(12)19-7-14(17)18/h4-5,9H,3,6-7H2,1-2H3
InChIKeyHWBRRFGBKFXKBV-UHFFFAOYSA-N
XLogP3.33
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-but-3-yn-2-yl-7-fluoro-6-isothiocyanato-1,4-benzoxazin-3-one
CID 22073068
6,7-difluoro-4-[2-methyl-3-[(1R,5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one
CID 68908117
6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 57017632
4-(3-iodo-2-methylpropyl)-6-methoxy-1,4-benzoxazin-3-one
CID 68912042
7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 18660837
4-[3-(3-butylazetidin-1-yl)-2-methylpropyl]-6-fluoro-1,4-benzoxazin-3-one
CID 68913830
N-[(2R)-butan-2-yl]-2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 7495255
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one
CID 63628396
4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one
CID 68909987
O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate
CID 59940612

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one (CID 22073144) is 7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one is CCC(C)CN1C(=O)COc2cc(F)c(N=C=S)cc21.
What is the InChIKey of 7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one?
The InChIKey is HWBRRFGBKFXKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-3-9(2)6-17-12-5-11(16-8-20)10(15)4-13(12)19-7-14(17)18/h4-5,9H,3,6-7H2,1-2H3.
What are the key properties of 7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one?
7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one has a molecular weight of 294.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-isothiocyanato-4-(2-methylbutyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 22073144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).