2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide

C16H21FN2OS — CID 63293024

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1CN1CCOC2CCCCC21
InChIInChI=1S/C16H21FN2OS/c17-12-6-5-11(13(9-12)16(18)21)10-19-7-8-20-15-4-2-1-3-14(15)19/h5-6,9,14-15H,1-4,7-8,10H2,(H2,18,21)
InChIKeyWBZASHZPKPEBCM-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.60
Rot. Bonds3

About 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide (PubChem CID 63293024) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide
PubChem CID63293024
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1CN1CCOC2CCCCC21
InChIInChI=1S/C16H21FN2OS/c17-12-6-5-11(13(9-12)16(18)21)10-19-7-8-20-15-4-2-1-3-14(15)19/h5-6,9,14-15H,1-4,7-8,10H2,(H2,18,21)
InChIKeyWBZASHZPKPEBCM-UHFFFAOYSA-N
XLogP2.60
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63292628
[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine
CID 107113319
[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine
CID 114478734
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide
CID 65320854
5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide
CID 63292624
5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
CID 81203589
6-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1,3-benzodioxol-5-ol
CID 100896761
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-fluorobenzoic acid
CID 63068151
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-6-fluorophenol
CID 112616240
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide
CID 114513568
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid
CID 106699233
5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide
CID 63293154

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide (CID 63293024) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)ccc1CN1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide?
The InChIKey is WBZASHZPKPEBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c17-12-6-5-11(13(9-12)16(18)21)10-19-7-8-20-15-4-2-1-3-14(15)19/h5-6,9,14-15H,1-4,7-8,10H2,(H2,18,21).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide has a molecular weight of 308.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63293024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).