N-(morpholine-4-carbothioyl)adamantane-1-carboxamide

C16H24N2O2S — CID 2830735

IUPACN-(morpholine-4-carbothioyl)adamantane-1-carboxamide
SMILESO=C(NC(=S)N1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24N2O2S/c19-14(17-15(21)18-1-3-20-4-2-18)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2,(H,17,19,21)
InChIKeyYUJWQQUPGGMUKO-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.94
Rot. Bonds1

About N-(morpholine-4-carbothioyl)adamantane-1-carboxamide

N-(morpholine-4-carbothioyl)adamantane-1-carboxamide (PubChem CID 2830735) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-(morpholine-4-carbothioyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(morpholine-4-carbothioyl)adamantane-1-carboxamide
PubChem CID2830735
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-(morpholine-4-carbothioyl)adamantane-1-carboxamide
SMILESO=C(NC(=S)N1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24N2O2S/c19-14(17-15(21)18-1-3-20-4-2-18)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2,(H,17,19,21)
InChIKeyYUJWQQUPGGMUKO-UHFFFAOYSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.94
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 N-(morpholine-4-carbothioyl)adamantane-1-carboxamide?
The IUPAC name of N-(morpholine-4-carbothioyl)adamantane-1-carboxamide (CID 2830735) is N-(morpholine-4-carbothioyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(morpholine-4-carbothioyl)adamantane-1-carboxamide?
The canonical SMILES for N-(morpholine-4-carbothioyl)adamantane-1-carboxamide is O=C(NC(=S)N1CCOCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(morpholine-4-carbothioyl)adamantane-1-carboxamide?
The InChIKey is YUJWQQUPGGMUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c19-14(17-15(21)18-1-3-20-4-2-18)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2,(H,17,19,21).
What are the key properties of N-(morpholine-4-carbothioyl)adamantane-1-carboxamide?
N-(morpholine-4-carbothioyl)adamantane-1-carboxamide has a molecular weight of 308.45 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(morpholine-4-carbothioyl)adamantane-1-carboxamide is sourced from PubChem (CID 2830735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).