N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide

C17H26N2O2S — CID 54787534

IUPACN-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide
SMILESO=C(NC(=S)NCC1CCCO1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N2O2S/c20-15(19-16(22)18-10-14-2-1-3-21-14)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-14H,1-10H2,(H2,18,19,20,22)
InChIKeyOSJRKNCGLLOGJX-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.37
Rot. Bonds3

About N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide

N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide (PubChem CID 54787534) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide
PubChem CID54787534
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC NameN-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide
SMILESO=C(NC(=S)NCC1CCCO1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N2O2S/c20-15(19-16(22)18-10-14-2-1-3-21-14)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-14H,1-10H2,(H2,18,19,20,22)
InChIKeyOSJRKNCGLLOGJX-UHFFFAOYSA-N
XLogP2.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]adamantane-1-carboxamide
CID 7079712
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
N-(oxolan-2-ylmethylcarbamothioyl)cyclohexanecarboxamide
CID 2908132
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] adamantane-1-carboxylate
CID 5213454
2-methyl-N-(oxolan-2-ylmethylcarbamothioyl)propanamide
CID 19176066
2-(1-adamantyl)-N-(oxolan-2-ylmethyl)acetamide
CID 6457745
N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787738
N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 54787348
N'-(1-adamantyl)-N-(oxolan-2-ylmethyl)butanediamide
CID 3979942
4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 2947452
1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40645880
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide?
The IUPAC name of N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide (CID 54787534) is N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide?
The canonical SMILES for N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide is O=C(NC(=S)NCC1CCCO1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide?
The InChIKey is OSJRKNCGLLOGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c20-15(19-16(22)18-10-14-2-1-3-21-14)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-14H,1-10H2,(H2,18,19,20,22).
What are the key properties of N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide?
N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide has a molecular weight of 322.47 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethylcarbamothioyl)adamantane-1-carboxamide is sourced from PubChem (CID 54787534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).