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

C14H17FN2OS — CID 115368180

IUPAC4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCOC3CCCC32)cc1F
InChIInChI=1S/C14H17FN2OS/c15-11-8-9(4-5-10(11)14(16)19)17-6-7-18-13-3-1-2-12(13)17/h4-5,8,12-13H,1-3,6-7H2,(H2,16,19)
InChIKeyYLMJQPZEHJLWOE-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.22
Rot. Bonds2

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

4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide (PubChem CID 115368180) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide
PubChem CID115368180
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCOC3CCCC32)cc1F
InChIInChI=1S/C14H17FN2OS/c15-11-8-9(4-5-10(11)14(16)19)17-6-7-18-13-3-1-2-12(13)17/h4-5,8,12-13H,1-3,6-7H2,(H2,16,19)
InChIKeyYLMJQPZEHJLWOE-UHFFFAOYSA-N
XLogP2.22
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.22
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 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide (CID 115368180) is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide is NC(=S)c1ccc(N2CCOC3CCCC32)cc1F.
What is the InChIKey of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide?
The InChIKey is YLMJQPZEHJLWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c15-11-8-9(4-5-10(11)14(16)19)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)-2-fluorobenzenecarbothioamide?
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide has a molecular weight of 280.37 g/mol, XLogP of 2.22, 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)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 115368180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).