N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide

C15H26N2S — CID 2797406

IUPACN-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide
SMILESS=C(NC1CCCCC1)N1CC2CCC(CC2)C1
InChIInChI=1S/C15H26N2S/c18-15(16-14-4-2-1-3-5-14)17-10-12-6-7-13(11-17)9-8-12/h12-14H,1-11H2,(H,16,18)
InChIKeyDDTYZQGPJXKNPI-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.32
Rot. Bonds1

About N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide

N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide (PubChem CID 2797406) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide
PubChem CID2797406
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC NameN-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide
SMILESS=C(NC1CCCCC1)N1CC2CCC(CC2)C1
InChIInChI=1S/C15H26N2S/c18-15(16-14-4-2-1-3-5-14)17-10-12-6-7-13(11-17)9-8-12/h12-14H,1-11H2,(H,16,18)
InChIKeyDDTYZQGPJXKNPI-UHFFFAOYSA-N
XLogP3.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-N-cyclohexyl-3,5-dimethylpiperidine-1-carbothioamide
CID 2457101
(3R,5S)-N-cyclohexyl-3,5-dimethylpiperidine-1-carbothioamide
CID 2457098
N-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide
CID 103532029
(3S)-N-cyclohexyl-3-hydroxypiperidine-1-carbothioamide
CID 8669560
N-cyclohexyl-4-(dimethylamino)piperidine-1-carbothioamide
CID 113224022
N-cyclopropylazocane-1-carbothioamide
CID 115570256
N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide
CID 116510071
(3R)-N-cyclopentyl-3-methylpiperidine-1-carbothioamide
CID 947302
N-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570991
N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide
CID 166834272
(3R,5S)-N-cyclopropyl-3,5-dimethylpiperidine-1-carbothioamide
CID 51529104
N-cyclohexyl-4-ethyl-3-methylpiperazine-1-carbothioamide
CID 115763520

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide?
The IUPAC name of N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide (CID 2797406) is N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide.
What is the SMILES notation for N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide?
The canonical SMILES for N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide is S=C(NC1CCCCC1)N1CC2CCC(CC2)C1.
What is the InChIKey of N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide?
The InChIKey is DDTYZQGPJXKNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c18-15(16-14-4-2-1-3-5-14)17-10-12-6-7-13(11-17)9-8-12/h12-14H,1-11H2,(H,16,18).
What are the key properties of N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide?
N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide has a molecular weight of 266.45 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide is sourced from PubChem (CID 2797406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).