2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide

C14H17BrN2OS — CID 114903052

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1N1CCOC2CCCC21
InChIInChI=1S/C14H17BrN2OS/c15-9-4-5-10(14(16)19)12(8-9)17-6-7-18-13-3-1-2-11(13)17/h4-5,8,11,13H,1-3,6-7H2,(H2,16,19)
InChIKeyQKUGYIMTIUHQFQ-UHFFFAOYSA-N
MW341.27 g/mol
LogP2.84
Rot. Bonds2

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide (PubChem CID 114903052) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide
PubChem CID114903052
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1N1CCOC2CCCC21
InChIInChI=1S/C14H17BrN2OS/c15-9-4-5-10(14(16)19)12(8-9)17-6-7-18-13-3-1-2-11(13)17/h4-5,8,11,13H,1-3,6-7H2,(H2,16,19)
InChIKeyQKUGYIMTIUHQFQ-UHFFFAOYSA-N
XLogP2.84
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 52.84
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-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzenecarbothioamide
CID 114891614
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarbothioamide
CID 63093510
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide
CID 82804447
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromo-N'-hydroxybenzenecarboximidamide
CID 114892514
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide
CID 115368180
2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine
CID 55236391
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-chlorobenzenecarboximidamide
CID 63093007
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-chlorobenzenecarbothioamide
CID 62497365
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-methylbenzenecarboximidamide
CID 107930441
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-aminobenzamide
CID 115545609
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551

Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide (CID 114903052) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide is NC(=S)c1ccc(Br)cc1N1CCOC2CCCC21.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide?
The InChIKey is QKUGYIMTIUHQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c15-9-4-5-10(14(16)19)12(8-9)17-6-7-18-13-3-1-2-11(13)17/h4-5,8,11,13H,1-3,6-7H2,(H2,16,19).
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide has a molecular weight of 341.27 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide is sourced from PubChem (CID 114903052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).