N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide

C16H15FN4O2S — CID 14624839

IUPACN-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide
SMILESC#CCN1C(=O)COc2cc(F)c(NC(=S)N3CCCC=N3)cc21
InChIInChI=1S/C16H15FN4O2S/c1-2-6-20-13-9-12(11(17)8-14(13)23-10-15(20)22)19-16(24)21-7-4-3-5-18-21/h1,5,8-9H,3-4,6-7,10H2,(H,19,24)
InChIKeyXFPAEBJJEKSBND-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.96
Rot. Bonds2

About N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide

N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide (PubChem CID 14624839) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide.

Molecular Properties

Compound NameN-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide
PubChem CID14624839
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC NameN-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide
SMILESC#CCN1C(=O)COc2cc(F)c(NC(=S)N3CCCC=N3)cc21
InChIInChI=1S/C16H15FN4O2S/c1-2-6-20-13-9-12(11(17)8-14(13)23-10-15(20)22)19-16(24)21-7-4-3-5-18-21/h1,5,8-9H,3-4,6-7,10H2,(H,19,24)
InChIKeyXFPAEBJJEKSBND-UHFFFAOYSA-N
XLogP1.96
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide with MolForge

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Launch Full Analysis

Related Compounds

O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate
CID 59940612
5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide
CID 174996955
ethyl 4,4,4-trifluoro-3-[(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoylimino]butanoate
CID 57152812
6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14499377
7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508456
7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 158711140
6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 54119898
N-(7-fluoro-3-methylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-3,3-dihydroxybutanamide
CID 20719092
7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one
CID 57027432
1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19023220
4-[(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)amino]-4-oxobutanoic acid
CID 137454009
3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione
CID 19745829

Frequently Asked Questions

What is the IUPAC name of N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide?
The IUPAC name of N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide (CID 14624839) is N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide.
What is the SMILES notation for N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide?
The canonical SMILES for N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide is C#CCN1C(=O)COc2cc(F)c(NC(=S)N3CCCC=N3)cc21.
What is the InChIKey of N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide?
The InChIKey is XFPAEBJJEKSBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-2-6-20-13-9-12(11(17)8-14(13)23-10-15(20)22)19-16(24)21-7-4-3-5-18-21/h1,5,8-9H,3-4,6-7,10H2,(H,19,24).
What are the key properties of N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide?
N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide has a molecular weight of 346.39 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5-dihydro-3H-pyridazine-2-carbothioamide is sourced from PubChem (CID 14624839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).