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

C14H17BrN2OS — CID 82804447

IUPAC4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCOC3CCCC32)c(Br)c1
InChIInChI=1S/C14H17BrN2OS/c15-10-8-9(14(16)19)4-5-11(10)17-6-7-18-13-3-1-2-12(13)17/h4-5,8,12-13H,1-3,6-7H2,(H2,16,19)
InChIKeyJUKMVPRZPQRVSX-UHFFFAOYSA-N
MW341.27 g/mol
LogP2.84
Rot. Bonds2

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

4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide (PubChem CID 82804447) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide
PubChem CID82804447
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCOC3CCCC32)c(Br)c1
InChIInChI=1S/C14H17BrN2OS/c15-10-8-9(14(16)19)4-5-11(10)17-6-7-18-13-3-1-2-12(13)17/h4-5,8,12-13H,1-3,6-7H2,(H2,16,19)
InChIKeyJUKMVPRZPQRVSX-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'}

Analyze 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide 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 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide?
The IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide (CID 82804447) is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide.
What is the SMILES notation for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide?
The canonical SMILES for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide is NC(=S)c1ccc(N2CCOC3CCCC32)c(Br)c1.
What is the InChIKey of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide?
The InChIKey is JUKMVPRZPQRVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c15-10-8-9(14(16)19)4-5-11(10)17-6-7-18-13-3-1-2-12(13)17/h4-5,8,12-13H,1-3,6-7H2,(H2,16,19).
What are the key properties of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide?
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-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 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide is sourced from PubChem (CID 82804447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).