3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid

C14H14ClN3S2 — CID 18519957

IUPAC3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2C(=S)S
InChIInChI=1S/C14H14ClN3S2/c15-10-3-9(6-17-7-10)14(8-16)4-11-1-2-12(5-14)18(11)13(19)20/h3,6-7,11-12H,1-2,4-5H2,(H,19,20)
InChIKeyYYKNDIMYOOVCKK-UHFFFAOYSA-N
MW323.87 g/mol
LogP3.34
Rot. Bonds1

About 3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid

3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid (PubChem CID 18519957) has the molecular formula C14H14ClN3S2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid
PubChem CID18519957
Molecular FormulaC14H14ClN3S2
Molecular Weight323.87 g/mol
Exact Mass323.03
IUPAC Name3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2C(=S)S
InChIInChI=1S/C14H14ClN3S2/c15-10-3-9(6-17-7-10)14(8-16)4-11-1-2-12(5-14)18(11)13(19)20/h3,6-7,11-12H,1-2,4-5H2,(H,19,20)
InChIKeyYYKNDIMYOOVCKK-UHFFFAOYSA-N
XLogP3.34
TPSA39.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-chloro-3-pyridinyl)-8-(2,3,4,5,6-pentafluorophenyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 18519959
3-(5-chloro-3-pyridinyl)-8-(3,3-difluoroprop-2-enyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 18519952
3-(5-chloro-3-pyridinyl)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 18520001
potassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate
CID 70025204
3-(5-chloro-3-pyridinyl)-8-[2-phenyl-2-(propan-2-ylamino)propyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 18519993
8-benzyl-3-(5-chloro-3-pyridinyl)-8-oxido-8-azoniabicyclo[3.2.1]octane-3-carbonitrile
CID 56985013
8-prop-2-enoyl-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 139797967
3-(5-chloro-3-pyridinyl)-1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 71208926
tert-butyl 3-cyano-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 18519989
(1S,5R)-8-but-3-yn-2-yl-3-(5-ethynyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile;ethane;(1R,5S)-3-(5-ethynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile
CID 158843313
(1S,5R)-3-(5-prop-1-ynyl-3-pyridinyl)bicyclo[3.2.1]octane-3-carbonitrile
CID 158454095
1-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octan-6-ol
CID 141001380

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid (CID 18519957) is 3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid is N#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2C(=S)S.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid?
The InChIKey is YYKNDIMYOOVCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S2/c15-10-3-9(6-17-7-10)14(8-16)4-11-1-2-12(5-14)18(11)13(19)20/h3,6-7,11-12H,1-2,4-5H2,(H,19,20).
What are the key properties of 3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid?
3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid has a molecular weight of 323.87 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octane-8-carbodithioic acid is sourced from PubChem (CID 18519957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).