N-(morpholine-4-carbothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide

C17H26N2O2S — CID 3403355

IUPACN-(morpholine-4-carbothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide
SMILESO=C(NC(=S)N1CCOCC1)C12CCC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N2O2S/c20-15(18-16(22)19-3-5-21-6-4-19)17-2-1-12-7-13(10-17)9-14(8-12)11-17/h12-14H,1-11H2,(H,18,20,22)
InChIKeyUMSXWPSYLFTPBQ-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.33
Rot. Bonds1

About N-(morpholine-4-carbothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide

N-(morpholine-4-carbothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide (PubChem CID 3403355) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is N-(morpholine-4-carbothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide.

Molecular Properties

Compound NameN-(morpholine-4-carbothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide
PubChem CID3403355
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC NameN-(morpholine-4-carbothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide
SMILESO=C(NC(=S)N1CCOCC1)C12CCC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N2O2S/c20-15(18-16(22)19-3-5-21-6-4-19)17-2-1-12-7-13(10-17)9-14(8-12)11-17/h12-14H,1-11H2,(H,18,20,22)
InChIKeyUMSXWPSYLFTPBQ-UHFFFAOYSA-N
XLogP2.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.33
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)tricyclo[4.3.1.13,8]undecane-3-carboxamide?
The IUPAC name of N-(morpholine-4-carbothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide (CID 3403355) is N-(morpholine-4-carbothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide.
What is the SMILES notation for N-(morpholine-4-carbothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide?
The canonical SMILES for N-(morpholine-4-carbothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide is O=C(NC(=S)N1CCOCC1)C12CCC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(morpholine-4-carbothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide?
The InChIKey is UMSXWPSYLFTPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c20-15(18-16(22)19-3-5-21-6-4-19)17-2-1-12-7-13(10-17)9-14(8-12)11-17/h12-14H,1-11H2,(H,18,20,22).
What are the key properties of N-(morpholine-4-carbothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide?
N-(morpholine-4-carbothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide has a molecular weight of 322.47 g/mol, XLogP of 2.33, 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)tricyclo[4.3.1.13,8]undecane-3-carboxamide is sourced from PubChem (CID 3403355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).