3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate

C10H17N2S2- — CID 154721724

IUPAC3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate
SMILESS=C([S-])N1CCCN2CCCCCC21
InChIInChI=1S/C10H18N2S2/c13-10(14)12-8-4-7-11-6-3-1-2-5-9(11)12/h9H,1-8H2,(H,13,14)/p-1
InChIKeyADWHQSCEYGDTMJ-UHFFFAOYSA-M
MW229.39 g/mol
LogP1.73
Rot. Bonds

About 3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate

3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate (PubChem CID 154721724) has the molecular formula C10H17N2S2- and a molecular weight of 229.39 g/mol. Its IUPAC name is 3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate.

Molecular Properties

Compound Name3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate
PubChem CID154721724
Molecular FormulaC10H17N2S2-
Molecular Weight229.39 g/mol
Exact Mass229.08
IUPAC Name3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate
SMILESS=C([S-])N1CCCN2CCCCCC21
InChIInChI=1S/C10H18N2S2/c13-10(14)12-8-4-7-11-6-3-1-2-5-9(11)12/h9H,1-8H2,(H,13,14)/p-1
InChIKeyADWHQSCEYGDTMJ-UHFFFAOYSA-M
XLogP1.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate with MolForge

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Related Compounds

2-oxo-2-(2-piperidin-1-ylpiperidin-1-yl)acetamide
CID 20975835
[(2R)-2-piperidin-1-ylpiperidin-1-yl]methanol
CID 67198685
tert-butyl (2S)-2-pyrrolidin-1-ylpyrrolidine-1-carboxylate
CID 142630870
1,2-dipyrrolidin-1-ylpiperidine
CID 68510869
1-(2-methylpropyl)-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine
CID 126695178
1-cyclooctylpyrrolidine
CID 23277874
1-cyclooctylpiperidine
CID 89210756
1-cyclohexylazocane
CID 23151203
(2S)-1-(2-cyclopentyl-2-oxoacetyl)pyrrolidine-2-carbothioate
CID 18395234
1-(3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-yl)-2-methylpropane-2-thiol
CID 126695151
1-cyclohexylpiperidine;methane
CID 143122486
(2S)-1-acetylazepane-2-carbonitrile
CID 125042026

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate?
The IUPAC name of 3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate (CID 154721724) is 3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate.
What is the SMILES notation for 3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate?
The canonical SMILES for 3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate is S=C([S-])N1CCCN2CCCCCC21.
What is the InChIKey of 3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate?
The InChIKey is ADWHQSCEYGDTMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18N2S2/c13-10(14)12-8-4-7-11-6-3-1-2-5-9(11)12/h9H,1-8H2,(H,13,14)/p-1.
What are the key properties of 3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate?
3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate has a molecular weight of 229.39 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepine-1-carbodithioate is sourced from PubChem (CID 154721724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).