(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate

C20H25N3O2S2 — CID 171975839

IUPAC(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate
SMILESC/C(=N/NC(=S)SCN1C(=O)C2CCC(C)(C1=O)C2(C)C)c1ccccc1
InChIInChI=1S/C20H25N3O2S2/c1-13(14-8-6-5-7-9-14)21-22-18(26)27-12-23-16(24)15-10-11-20(4,17(23)25)19(15,2)3/h5-9,15H,10-12H2,1-4H3,(H,22,26)/b21-13-
InChIKeyFMUWENLUBOGWBZ-BKUYFWCQSA-N
MW403.57 g/mol
LogP3.79
Rot. Bonds4

About (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate

(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate (PubChem CID 171975839) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate.

Molecular Properties

Compound Name(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate
PubChem CID171975839
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Name(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate
SMILESC/C(=N/NC(=S)SCN1C(=O)C2CCC(C)(C1=O)C2(C)C)c1ccccc1
InChIInChI=1S/C20H25N3O2S2/c1-13(14-8-6-5-7-9-14)21-22-18(26)27-12-23-16(24)15-10-11-20(4,17(23)25)19(15,2)3/h5-9,15H,10-12H2,1-4H3,(H,22,26)/b21-13-
InChIKeyFMUWENLUBOGWBZ-BKUYFWCQSA-N
XLogP3.79
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate?
The IUPAC name of (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate (CID 171975839) is (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate.
What is the SMILES notation for (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate?
The canonical SMILES for (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate is C/C(=N/NC(=S)SCN1C(=O)C2CCC(C)(C1=O)C2(C)C)c1ccccc1.
What is the InChIKey of (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate?
The InChIKey is FMUWENLUBOGWBZ-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-13(14-8-6-5-7-9-14)21-22-18(26)27-12-23-16(24)15-10-11-20(4,17(23)25)19(15,2)3/h5-9,15H,10-12H2,1-4H3,(H,22,26)/b21-13-.
What are the key properties of (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate?
(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate has a molecular weight of 403.57 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate is sourced from PubChem (CID 171975839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).