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

C15H19ClN2OS — CID 63093510

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1N1CCOC2CCCCC21
InChIInChI=1S/C15H19ClN2OS/c16-10-5-6-11(15(17)20)13(9-10)18-7-8-19-14-4-2-1-3-12(14)18/h5-6,9,12,14H,1-4,7-8H2,(H2,17,20)
InChIKeyKSRDEEBUCBALRC-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)-4-chlorobenzenecarbothioamide

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarbothioamide (PubChem CID 63093510) 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)-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarbothioamide
PubChem CID63093510
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)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1N1CCOC2CCCCC21
InChIInChI=1S/C15H19ClN2OS/c16-10-5-6-11(15(17)20)13(9-10)18-7-8-19-14-4-2-1-3-12(14)18/h5-6,9,12,14H,1-4,7-8H2,(H2,17,20)
InChIKeyKSRDEEBUCBALRC-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-4-chlorobenzenecarbothioamide?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarbothioamide (CID 63093510) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarbothioamide is NC(=S)c1ccc(Cl)cc1N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarbothioamide?
The InChIKey is KSRDEEBUCBALRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c16-10-5-6-11(15(17)20)13(9-10)18-7-8-19-14-4-2-1-3-12(14)18/h5-6,9,12,14H,1-4,7-8H2,(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)-4-chlorobenzenecarbothioamide?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-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)-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 63093510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).