[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

About [(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 99129098) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is [(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

Compound Name	[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
PubChem CID	99129098
Molecular Formula	C24H29N3O2S2
Molecular Weight	455.65 g/mol
Exact Mass	455.17
IUPAC Name	[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
SMILES	CCc1cccc(C)c1NC(=O)[C@H](C)SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChI	InChI=1S/C24H29N3O2S2/c1-4-18-8-5-7-15(2)22(18)25-23(29)16(3)31-24(30)26-12-17-11-19(14-26)20-9-6-10-21(28)27(20)13-17/h5-10,16-17,19H,4,11-14H2,1-3H3,(H,25,29)/t16-,17-,19-/m0/s1
InChIKey	BQIBNYGKGYPWSR-LNLFQRSKSA-N
XLogP	4.18
TPSA	54.34 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The IUPAC name of [(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 99129098) is [(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

What is the SMILES notation for [(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The canonical SMILES for [(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is CCc1cccc(C)c1NC(=O)[C@H](C)SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of [(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The InChIKey is BQIBNYGKGYPWSR-LNLFQRSKSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-4-18-8-5-7-15(2)22(18)25-23(29)16(3)31-24(30)26-12-17-11-19(14-26)20-9-6-10-21(28)27(20)13-17/h5-10,16-17,19H,4,11-14H2,1-3H3,(H,25,29)/t16-,17-,19-/m0/s1.

What are the key properties of [(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate has a molecular weight of 455.65 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 99129098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).