(5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione

C9H17N3S — CID 139193797

IUPAC(5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione
SMILESC[C@@H]1NC(=S)NN[C@H]2CCCC[C@@H]12
InChIInChI=1S/C9H17N3S/c1-6-7-4-2-3-5-8(7)11-12-9(13)10-6/h6-8,11H,2-5H2,1H3,(H2,10,12,13)/t6-,7-,8-/m0/s1
InChIKeyHSDSRDHLNJGIDT-FXQIFTODSA-N
MW199.32 g/mol
LogP0.92
Rot. Bonds

About (5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione

(5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione (PubChem CID 139193797) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is (5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione.

Molecular Properties

Compound Name(5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione
PubChem CID139193797
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name(5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione
SMILESC[C@@H]1NC(=S)NN[C@H]2CCCC[C@@H]12
InChIInChI=1S/C9H17N3S/c1-6-7-4-2-3-5-8(7)11-12-9(13)10-6/h6-8,11H,2-5H2,1H3,(H2,10,12,13)/t6-,7-,8-/m0/s1
InChIKeyHSDSRDHLNJGIDT-FXQIFTODSA-N
XLogP0.92
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione?
The IUPAC name of (5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione (CID 139193797) is (5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione.
What is the SMILES notation for (5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione?
The canonical SMILES for (5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione is C[C@@H]1NC(=S)NN[C@H]2CCCC[C@@H]12.
What is the InChIKey of (5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione?
The InChIKey is HSDSRDHLNJGIDT-FXQIFTODSA-N. The full InChI is InChI=1S/C9H17N3S/c1-6-7-4-2-3-5-8(7)11-12-9(13)10-6/h6-8,11H,2-5H2,1H3,(H2,10,12,13)/t6-,7-,8-/m0/s1.
What are the key properties of (5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione?
(5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione has a molecular weight of 199.32 g/mol, XLogP of 0.92, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,9aS)-5-methyl-1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,2,4]triazepine-3-thione is sourced from PubChem (CID 139193797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).