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

C20H25N3O3S2 — CID 21157534

IUPAC(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate
SMILESCOc1ccc(/C=N/NC(=S)SCN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1
InChIInChI=1S/C20H25N3O3S2/c1-19(2)15-9-10-20(19,3)17(25)23(16(15)24)12-28-18(27)22-21-11-13-5-7-14(26-4)8-6-13/h5-8,11,15H,9-10,12H2,1-4H3,(H,22,27)/b21-11+
InChIKeyFONKYXUHUHQHFR-SRZZPIQSSA-N
MW419.57 g/mol
LogP3.41
Rot. Bonds5

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

(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate (PubChem CID 21157534) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Name(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate
PubChem CID21157534
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Name(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate
SMILESCOc1ccc(/C=N/NC(=S)SCN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1
InChIInChI=1S/C20H25N3O3S2/c1-19(2)15-9-10-20(19,3)17(25)23(16(15)24)12-28-18(27)22-21-11-13-5-7-14(26-4)8-6-13/h5-8,11,15H,9-10,12H2,1-4H3,(H,22,27)/b21-11+
InChIKeyFONKYXUHUHQHFR-SRZZPIQSSA-N
XLogP3.41
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate with MolForge

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

Launch Full Analysis

Related Compounds

(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate
CID 135570866
(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate
CID 171975839
(1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 23309112
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 2728543
N-[(E)-(4-methoxyphenyl)methylideneamino]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 44726282
3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 9213209
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6869271
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]pentanediamide
CID 6861549
1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 2803750
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 7452710
N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241711

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-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate?
The IUPAC name of (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate (CID 21157534) is (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate.
What is the SMILES notation for (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate?
The canonical SMILES for (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate is COc1ccc(/C=N/NC(=S)SCN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1.
What is the InChIKey of (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate?
The InChIKey is FONKYXUHUHQHFR-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-19(2)15-9-10-20(19,3)17(25)23(16(15)24)12-28-18(27)22-21-11-13-5-7-14(26-4)8-6-13/h5-8,11,15H,9-10,12H2,1-4H3,(H,22,27)/b21-11+.
What are the key properties of (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate?
(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate has a molecular weight of 419.57 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 21157534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).