2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

C13H22N4O2S2 — CID 17459153

IUPAC2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESCN(Cn1nc2n(c1=S)CCCCC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N4O2S2/c1-15(11-6-8-21(18,19)9-11)10-17-13(20)16-7-4-2-3-5-12(16)14-17/h11H,2-10H2,1H3
InChIKeyOSABJUZJAWZKNW-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.22
Rot. Bonds3

About 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (PubChem CID 17459153) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
PubChem CID17459153
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESCN(Cn1nc2n(c1=S)CCCCC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N4O2S2/c1-15(11-6-8-21(18,19)9-11)10-17-13(20)16-7-4-2-3-5-12(16)14-17/h11H,2-10H2,1H3
InChIKeyOSABJUZJAWZKNW-UHFFFAOYSA-N
XLogP1.22
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 27080637
2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 25328626
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877113
4-cyclopropyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-piperidin-1-yl-1,2,4-triazole-3-thione
CID 24656285
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propanamide
CID 95160968
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 40972624
1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
CID 25490539
1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
CID 109026751
cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium
CID 9281574
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 34482247
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (CID 17459153) is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is CN(Cn1nc2n(c1=S)CCCCC2)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The InChIKey is OSABJUZJAWZKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-15(11-6-8-21(18,19)9-11)10-17-13(20)16-7-4-2-3-5-12(16)14-17/h11H,2-10H2,1H3.
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione has a molecular weight of 330.48 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is sourced from PubChem (CID 17459153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).