1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid

C8H14N2S2 — CID 118728052

IUPAC1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid
SMILESS=C(S)NC1CN2CCC1CC2
InChIInChI=1S/C8H14N2S2/c11-8(12)9-7-5-10-3-1-6(7)2-4-10/h6-7H,1-5H2,(H2,9,11,12)
InChIKeyANRSSEBRVAHJMI-UHFFFAOYSA-N
MW202.35 g/mol
LogP0.88
Rot. Bonds1

About 1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid

1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid (PubChem CID 118728052) has the molecular formula C8H14N2S2 and a molecular weight of 202.35 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid
PubChem CID118728052
Molecular FormulaC8H14N2S2
Molecular Weight202.35 g/mol
Exact Mass202.06
IUPAC Name1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid
SMILESS=C(S)NC1CN2CCC1CC2
InChIInChI=1S/C8H14N2S2/c11-8(12)9-7-5-10-3-1-6(7)2-4-10/h6-7H,1-5H2,(H2,9,11,12)
InChIKeyANRSSEBRVAHJMI-UHFFFAOYSA-N
XLogP0.88
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea
CID 115571037
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-butylthiourea
CID 115571033
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
CID 952724
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,2-dimethylpropanamide
CID 952725
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methoxyethyl)thiourea
CID 115571035
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
CID 8762593
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)butanamide
CID 5024760
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-carbamothioylcyclobutane-1-carboxamide
CID 80591990
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)propanamide
CID 16794770
N-cyclopropyl-1-azabicyclo[2.2.2]octan-3-amine
CID 43121520
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)cyclohexane-1-carboxamide
CID 54928054
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylamino)propanamide
CID 62637094

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid (CID 118728052) is 1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid is S=C(S)NC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid?
The InChIKey is ANRSSEBRVAHJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S2/c11-8(12)9-7-5-10-3-1-6(7)2-4-10/h6-7H,1-5H2,(H2,9,11,12).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid?
1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid has a molecular weight of 202.35 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-ylcarbamodithioic acid is sourced from PubChem (CID 118728052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).