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

C18H28N2O2S — CID 2849696

IUPAC3,5-dimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(C(=O)NC(=S)N1CCOCC1)(C3)C2
InChIInChI=1S/C18H28N2O2S/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)14(21)19-15(23)20-3-5-22-6-4-20/h13H,3-12H2,1-2H3,(H,19,21,23)
InChIKeyZHGZBTLLWHQADW-UHFFFAOYSA-N
MW336.50 g/mol
LogP2.72
Rot. Bonds1

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

3,5-dimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide (PubChem CID 2849696) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 3,5-dimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide
PubChem CID2849696
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name3,5-dimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(C(=O)NC(=S)N1CCOCC1)(C3)C2
InChIInChI=1S/C18H28N2O2S/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)14(21)19-15(23)20-3-5-22-6-4-20/h13H,3-12H2,1-2H3,(H,19,21,23)
InChIKeyZHGZBTLLWHQADW-UHFFFAOYSA-N
XLogP2.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.72
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-dimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide?
The IUPAC name of 3,5-dimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide (CID 2849696) is 3,5-dimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide is CC12CC3CC(C)(C1)CC(C(=O)NC(=S)N1CCOCC1)(C3)C2.
What is the InChIKey of 3,5-dimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide?
The InChIKey is ZHGZBTLLWHQADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)14(21)19-15(23)20-3-5-22-6-4-20/h13H,3-12H2,1-2H3,(H,19,21,23).
What are the key properties of 3,5-dimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide?
3,5-dimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide has a molecular weight of 336.50 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(morpholine-4-carbothioyl)adamantane-1-carboxamide is sourced from PubChem (CID 2849696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).