(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate

C22H33N3O2S2 — CID 3573959

IUPAC(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate
SMILESCC12CCC(CC1=NNC(=S)SCN1C(=O)C3CCC(C)(C1=O)C3(C)C)C2(C)C
InChIInChI=1S/C22H33N3O2S2/c1-19(2)13-7-9-21(19,5)15(11-13)23-24-18(28)29-12-25-16(26)14-8-10-22(6,17(25)27)20(14,3)4/h13-14H,7-12H2,1-6H3,(H,24,28)
InChIKeyMDQFLKKSNLJIQV-UHFFFAOYSA-N
MW435.66 g/mol
LogP4.57
Rot. Bonds3

About (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate

(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate (PubChem CID 3573959) has the molecular formula C22H33N3O2S2 and a molecular weight of 435.66 g/mol. Its IUPAC name is (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate.

Molecular Properties

Compound Name(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate
PubChem CID3573959
Molecular FormulaC22H33N3O2S2
Molecular Weight435.66 g/mol
Exact Mass435.20
IUPAC Name(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate
SMILESCC12CCC(CC1=NNC(=S)SCN1C(=O)C3CCC(C)(C1=O)C3(C)C)C2(C)C
InChIInChI=1S/C22H33N3O2S2/c1-19(2)13-7-9-21(19,5)15(11-13)23-24-18(28)29-12-25-16(26)14-8-10-22(6,17(25)27)20(14,3)4/h13-14H,7-12H2,1-6H3,(H,24,28)
InChIKeyMDQFLKKSNLJIQV-UHFFFAOYSA-N
XLogP4.57
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 54.57
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'}

Analyze (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate?
The IUPAC name of (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate (CID 3573959) is (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate.
What is the SMILES notation for (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate?
The canonical SMILES for (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate is CC12CCC(CC1=NNC(=S)SCN1C(=O)C3CCC(C)(C1=O)C3(C)C)C2(C)C.
What is the InChIKey of (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate?
The InChIKey is MDQFLKKSNLJIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S2/c1-19(2)13-7-9-21(19,5)15(11-13)23-24-18(28)29-12-25-16(26)14-8-10-22(6,17(25)27)20(14,3)4/h13-14H,7-12H2,1-6H3,(H,24,28).
What are the key properties of (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate?
(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate has a molecular weight of 435.66 g/mol, XLogP of 4.57, 3 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-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate is sourced from PubChem (CID 3573959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).