3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide

C19H30N2O2S — CID 2851314

IUPAC3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide
SMILESCC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)N1CCOCC1)(C2)C3
InChIInChI=1S/C19H30N2O2S/c1-16-8-17(2)10-18(3,9-16)13-19(11-16,12-17)14(22)20-15(24)21-4-6-23-7-5-21/h4-13H2,1-3H3,(H,20,22,24)
InChIKeyWTOMJIJRSMZRED-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.11
Rot. Bonds1

About 3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide

3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide (PubChem CID 2851314) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide
PubChem CID2851314
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide
SMILESCC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)N1CCOCC1)(C2)C3
InChIInChI=1S/C19H30N2O2S/c1-16-8-17(2)10-18(3,9-16)13-19(11-16,12-17)14(22)20-15(24)21-4-6-23-7-5-21/h4-13H2,1-3H3,(H,20,22,24)
InChIKeyWTOMJIJRSMZRED-UHFFFAOYSA-N
XLogP3.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.11
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 3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide?
The IUPAC name of 3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide (CID 2851314) is 3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide.
What is the SMILES notation for 3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide?
The canonical SMILES for 3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide is CC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)N1CCOCC1)(C2)C3.
What is the InChIKey of 3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide?
The InChIKey is WTOMJIJRSMZRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-16-8-17(2)10-18(3,9-16)13-19(11-16,12-17)14(22)20-15(24)21-4-6-23-7-5-21/h4-13H2,1-3H3,(H,20,22,24).
What are the key properties of 3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide?
3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide has a molecular weight of 350.53 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide is sourced from PubChem (CID 2851314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).