4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide

C13H16N2OS — CID 66369887

IUPAC4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CC3CCC(C2)O3)cc1
InChIInChI=1S/C13H16N2OS/c14-13(17)9-1-3-10(4-2-9)15-7-11-5-6-12(8-15)16-11/h1-4,11-12H,5-8H2,(H2,14,17)
InChIKeyAHUDMAAXCMXNGZ-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.69
Rot. Bonds2

About 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide

4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide (PubChem CID 66369887) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide
PubChem CID66369887
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CC3CCC(C2)O3)cc1
InChIInChI=1S/C13H16N2OS/c14-13(17)9-1-3-10(4-2-9)15-7-11-5-6-12(8-15)16-11/h1-4,11-12H,5-8H2,(H2,14,17)
InChIKeyAHUDMAAXCMXNGZ-UHFFFAOYSA-N
XLogP1.69
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.69
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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide?
The IUPAC name of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide (CID 66369887) is 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide.
What is the SMILES notation for 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide?
The canonical SMILES for 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CC3CCC(C2)O3)cc1.
What is the InChIKey of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide?
The InChIKey is AHUDMAAXCMXNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c14-13(17)9-1-3-10(4-2-9)15-7-11-5-6-12(8-15)16-11/h1-4,11-12H,5-8H2,(H2,14,17).
What are the key properties of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide?
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide has a molecular weight of 248.35 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarbothioamide is sourced from PubChem (CID 66369887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).