S-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate

C23H34N2O2S — CID 123810863

IUPACS-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate
SMILESO=C(CCSC(=O)N1CCCC2CCCC=C21)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H34N2O2S/c26-21(24-22-18-11-15-10-16(13-18)14-19(22)12-15)7-9-28-23(27)25-8-3-5-17-4-1-2-6-20(17)25/h6,15-19,22H,1-5,7-14H2,(H,24,26)
InChIKeyDEXRHVLIBXEASY-UHFFFAOYSA-N
MW402.60 g/mol
LogP4.95
Rot. Bonds4

About S-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate

S-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate (PubChem CID 123810863) has the molecular formula C23H34N2O2S and a molecular weight of 402.60 g/mol. Its IUPAC name is S-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate.

Molecular Properties

Compound NameS-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate
PubChem CID123810863
Molecular FormulaC23H34N2O2S
Molecular Weight402.60 g/mol
Exact Mass402.23
IUPAC NameS-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate
SMILESO=C(CCSC(=O)N1CCCC2CCCC=C21)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H34N2O2S/c26-21(24-22-18-11-15-10-16(13-18)14-19(22)12-15)7-9-28-23(27)25-8-3-5-17-4-1-2-6-20(17)25/h6,15-19,22H,1-5,7-14H2,(H,24,26)
InChIKeyDEXRHVLIBXEASY-UHFFFAOYSA-N
XLogP4.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate?
The IUPAC name of S-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate (CID 123810863) is S-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate.
What is the SMILES notation for S-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate?
The canonical SMILES for S-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate is O=C(CCSC(=O)N1CCCC2CCCC=C21)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of S-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate?
The InChIKey is DEXRHVLIBXEASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2S/c26-21(24-22-18-11-15-10-16(13-18)14-19(22)12-15)7-9-28-23(27)25-8-3-5-17-4-1-2-6-20(17)25/h6,15-19,22H,1-5,7-14H2,(H,24,26).
What are the key properties of S-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate?
S-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate has a molecular weight of 402.60 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-adamantylamino)-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate is sourced from PubChem (CID 123810863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).