N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide

C13H21N3OS — CID 80591990

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)NC2CN3CCC2CC3)CCC1
InChIInChI=1S/C13H21N3OS/c14-11(18)13(4-1-5-13)12(17)15-10-8-16-6-2-9(10)3-7-16/h9-10H,1-8H2,(H2,14,18)(H,15,17)
InChIKeyLCWPBYPVBHOCRH-UHFFFAOYSA-N
MW267.40 g/mol
LogP0.65
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide (PubChem CID 80591990) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide
PubChem CID80591990
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)NC2CN3CCC2CC3)CCC1
InChIInChI=1S/C13H21N3OS/c14-11(18)13(4-1-5-13)12(17)15-10-8-16-6-2-9(10)3-7-16/h9-10H,1-8H2,(H2,14,18)(H,15,17)
InChIKeyLCWPBYPVBHOCRH-UHFFFAOYSA-N
XLogP0.65
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 50.65
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-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpyrrolidine-3-carboxamide
CID 63138598
1-carbamothioyl-N-(4,4-dimethylcyclohexyl)cyclobutane-1-carboxamide
CID 80591550
1-carbamothioyl-N-(2,3-dimethylcyclopentyl)cyclohexane-1-carboxamide
CID 64910427
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63708403
1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide
CID 80589199
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpiperidine-2-carboxamide
CID 104596076
1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid
CID 118728052
1-carbamothioyl-N-(2-ethylsulfanylcyclopentyl)cyclopropane-1-carboxamide
CID 114121583
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)propanamide
CID 16794770
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopentane-1-carbothioamide
CID 113335705
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 80598462
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240963

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide (CID 80591990) is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide is NC(=S)C1(C(=O)NC2CN3CCC2CC3)CCC1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide?
The InChIKey is LCWPBYPVBHOCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c14-11(18)13(4-1-5-13)12(17)15-10-8-16-6-2-9(10)3-7-16/h9-10H,1-8H2,(H2,14,18)(H,15,17).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide has a molecular weight of 267.40 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide is sourced from PubChem (CID 80591990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).