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

C19H30N2OS — CID 2851401

IUPAC3,5-dimethyl-N-(piperidine-1-carbothioyl)adamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(C(=O)NC(=S)N1CCCCC1)(C3)C2
InChIInChI=1S/C19H30N2OS/c1-17-8-14-9-18(2,11-17)13-19(10-14,12-17)15(22)20-16(23)21-6-4-3-5-7-21/h14H,3-13H2,1-2H3,(H,20,22,23)
InChIKeyNXIDHFGQIKRMOT-UHFFFAOYSA-N
MW334.53 g/mol
LogP3.87
Rot. Bonds1

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

3,5-dimethyl-N-(piperidine-1-carbothioyl)adamantane-1-carboxamide (PubChem CID 2851401) has the molecular formula C19H30N2OS and a molecular weight of 334.53 g/mol. Its IUPAC name is 3,5-dimethyl-N-(piperidine-1-carbothioyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(piperidine-1-carbothioyl)adamantane-1-carboxamide
PubChem CID2851401
Molecular FormulaC19H30N2OS
Molecular Weight334.53 g/mol
Exact Mass334.21
IUPAC Name3,5-dimethyl-N-(piperidine-1-carbothioyl)adamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(C(=O)NC(=S)N1CCCCC1)(C3)C2
InChIInChI=1S/C19H30N2OS/c1-17-8-14-9-18(2,11-17)13-19(10-14,12-17)15(22)20-16(23)21-6-4-3-5-7-21/h14H,3-13H2,1-2H3,(H,20,22,23)
InChIKeyNXIDHFGQIKRMOT-UHFFFAOYSA-N
XLogP3.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(piperidine-1-carbothioyl)adamantane-1-carboxamide?
The IUPAC name of 3,5-dimethyl-N-(piperidine-1-carbothioyl)adamantane-1-carboxamide (CID 2851401) is 3,5-dimethyl-N-(piperidine-1-carbothioyl)adamantane-1-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-(piperidine-1-carbothioyl)adamantane-1-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-(piperidine-1-carbothioyl)adamantane-1-carboxamide is CC12CC3CC(C)(C1)CC(C(=O)NC(=S)N1CCCCC1)(C3)C2.
What is the InChIKey of 3,5-dimethyl-N-(piperidine-1-carbothioyl)adamantane-1-carboxamide?
The InChIKey is NXIDHFGQIKRMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2OS/c1-17-8-14-9-18(2,11-17)13-19(10-14,12-17)15(22)20-16(23)21-6-4-3-5-7-21/h14H,3-13H2,1-2H3,(H,20,22,23).
What are the key properties of 3,5-dimethyl-N-(piperidine-1-carbothioyl)adamantane-1-carboxamide?
3,5-dimethyl-N-(piperidine-1-carbothioyl)adamantane-1-carboxamide has a molecular weight of 334.53 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(piperidine-1-carbothioyl)adamantane-1-carboxamide is sourced from PubChem (CID 2851401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).