[2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

C22H25N3O2S2 — CID 23101927

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
SMILESCc1cc(C)cc(NC(=O)CSC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)c1
InChIInChI=1S/C22H25N3O2S2/c1-14-6-15(2)8-18(7-14)23-20(26)13-29-22(28)24-10-16-9-17(12-24)19-4-3-5-21(27)25(19)11-16/h3-8,16-17H,9-13H2,1-2H3,(H,23,26)
InChIKeyZUDSMDBWWPASBD-UHFFFAOYSA-N
MW427.60 g/mol
LogP3.54
Rot. Bonds3

About [2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 23101927) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
PubChem CID23101927
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
SMILESCc1cc(C)cc(NC(=O)CSC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)c1
InChIInChI=1S/C22H25N3O2S2/c1-14-6-15(2)8-18(7-14)23-20(26)13-29-22(28)24-10-16-9-17(12-24)19-4-3-5-21(27)25(19)11-16/h3-8,16-17H,9-13H2,1-2H3,(H,23,26)
InChIKeyZUDSMDBWWPASBD-UHFFFAOYSA-N
XLogP3.54
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129317
[2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129212
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129276
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101909
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129176
[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23102087
[2-oxo-2-(quinolin-3-ylamino)ethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23102082
(2-amino-2-oxoethyl) (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129199
[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101987
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129089
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate
CID 11860490
2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate
CID 11861453

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 23101927) is [2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is Cc1cc(C)cc(NC(=O)CSC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
The InChIKey is ZUDSMDBWWPASBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-14-6-15(2)8-18(7-14)23-20(26)13-29-22(28)24-10-16-9-17(12-24)19-4-3-5-21(27)25(19)11-16/h3-8,16-17H,9-13H2,1-2H3,(H,23,26).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate has a molecular weight of 427.60 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 23101927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).