N-(diethylcarbamothioyl)adamantane-1-carboxamide

C16H26N2OS — CID 3140381

IUPACN-(diethylcarbamothioyl)adamantane-1-carboxamide
SMILESCCN(CC)C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26N2OS/c1-3-18(4-2)15(20)17-14(19)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,3-10H2,1-2H3,(H,17,19,20)
InChIKeyVCYBYFJHFVDRMU-UHFFFAOYSA-N
MW294.46 g/mol
LogP2.95
Rot. Bonds3

About N-(diethylcarbamothioyl)adamantane-1-carboxamide

N-(diethylcarbamothioyl)adamantane-1-carboxamide (PubChem CID 3140381) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is N-(diethylcarbamothioyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(diethylcarbamothioyl)adamantane-1-carboxamide
PubChem CID3140381
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC NameN-(diethylcarbamothioyl)adamantane-1-carboxamide
SMILESCCN(CC)C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26N2OS/c1-3-18(4-2)15(20)17-14(19)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,3-10H2,1-2H3,(H,17,19,20)
InChIKeyVCYBYFJHFVDRMU-UHFFFAOYSA-N
XLogP2.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.95
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 N-(diethylcarbamothioyl)adamantane-1-carboxamide?
The IUPAC name of N-(diethylcarbamothioyl)adamantane-1-carboxamide (CID 3140381) is N-(diethylcarbamothioyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(diethylcarbamothioyl)adamantane-1-carboxamide?
The canonical SMILES for N-(diethylcarbamothioyl)adamantane-1-carboxamide is CCN(CC)C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(diethylcarbamothioyl)adamantane-1-carboxamide?
The InChIKey is VCYBYFJHFVDRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-3-18(4-2)15(20)17-14(19)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,3-10H2,1-2H3,(H,17,19,20).
What are the key properties of N-(diethylcarbamothioyl)adamantane-1-carboxamide?
N-(diethylcarbamothioyl)adamantane-1-carboxamide has a molecular weight of 294.46 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diethylcarbamothioyl)adamantane-1-carboxamide is sourced from PubChem (CID 3140381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).