2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

C16H21N3OS — CID 80715165

IUPAC2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1NC1CC3CCC1O3)CCCC2
InChIInChI=1S/C16H21N3OS/c17-15(21)11-7-9-3-1-2-4-12(9)18-16(11)19-13-8-10-5-6-14(13)20-10/h7,10,13-14H,1-6,8H2,(H2,17,21)(H,18,19)
InChIKeyDWVFXHZLGBLZKI-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.33
Rot. Bonds3

About 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (PubChem CID 80715165) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.

Molecular Properties

Compound Name2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
PubChem CID80715165
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1NC1CC3CCC1O3)CCCC2
InChIInChI=1S/C16H21N3OS/c17-15(21)11-7-9-3-1-2-4-12(9)18-16(11)19-13-8-10-5-6-14(13)20-10/h7,10,13-14H,1-6,8H2,(H2,17,21)(H,18,19)
InChIKeyDWVFXHZLGBLZKI-UHFFFAOYSA-N
XLogP2.33
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (CID 80715165) is 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.
What is the SMILES notation for 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The canonical SMILES for 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is NC(=S)c1cc2c(nc1NC1CC3CCC1O3)CCCC2.
What is the InChIKey of 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The InChIKey is DWVFXHZLGBLZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c17-15(21)11-7-9-3-1-2-4-12(9)18-16(11)19-13-8-10-5-6-14(13)20-10/h7,10,13-14H,1-6,8H2,(H2,17,21)(H,18,19).
What are the key properties of 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide has a molecular weight of 303.43 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is sourced from PubChem (CID 80715165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).