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

C15H19ClN2OS — CID 62497365

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1N1CCOC2CCCCC21
InChIInChI=1S/C15H19ClN2OS/c16-10-4-3-6-12(14(10)15(17)20)18-8-9-19-13-7-2-1-5-11(13)18/h3-4,6,11,13H,1-2,5,7-9H2,(H2,17,20)
InChIKeyNHTXEFAHCWKGFI-UHFFFAOYSA-N
MW310.85 g/mol
LogP3.12
Rot. Bonds2

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

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide (PubChem CID 62497365) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide
PubChem CID62497365
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1N1CCOC2CCCCC21
InChIInChI=1S/C15H19ClN2OS/c16-10-4-3-6-12(14(10)15(17)20)18-8-9-19-13-7-2-1-5-11(13)18/h3-4,6,11,13H,1-2,5,7-9H2,(H2,17,20)
InChIKeyNHTXEFAHCWKGFI-UHFFFAOYSA-N
XLogP3.12
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide (CID 62497365) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide is NC(=S)c1c(Cl)cccc1N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide?
The InChIKey is NHTXEFAHCWKGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c16-10-4-3-6-12(14(10)15(17)20)18-8-9-19-13-7-2-1-5-11(13)18/h3-4,6,11,13H,1-2,5,7-9H2,(H2,17,20).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide has a molecular weight of 310.85 g/mol, XLogP of 3.12, 2 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-yl)-6-chlorobenzenecarbothioamide is sourced from PubChem (CID 62497365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).