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

C19H23N3O3S2 — CID 135570866

IUPAC(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate
SMILESCC12CCC(C(=O)N(CSC(=S)N/N=C/c3ccccc3O)C1=O)C2(C)C
InChIInChI=1S/C19H23N3O3S2/c1-18(2)13-8-9-19(18,3)16(25)22(15(13)24)11-27-17(26)21-20-10-12-6-4-5-7-14(12)23/h4-7,10,13,23H,8-9,11H2,1-3H3,(H,21,26)/b20-10+
InChIKeyGUQWXWVNQLUMDV-KEBDBYFISA-N
MW405.55 g/mol
LogP3.10
Rot. Bonds4

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

(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate (PubChem CID 135570866) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Name(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate
PubChem CID135570866
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate
SMILESCC12CCC(C(=O)N(CSC(=S)N/N=C/c3ccccc3O)C1=O)C2(C)C
InChIInChI=1S/C19H23N3O3S2/c1-18(2)13-8-9-19(18,3)16(25)22(15(13)24)11-27-17(26)21-20-10-12-6-4-5-7-14(12)23/h4-7,10,13,23H,8-9,11H2,1-3H3,(H,21,26)/b20-10+
InChIKeyGUQWXWVNQLUMDV-KEBDBYFISA-N
XLogP3.10
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Related Compounds

(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate
CID 21157534
(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate
CID 171975839
[(1S,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]methyl N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]carbamodithioate
CID 9497722
(1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate
CID 135572066
N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241711
(2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate
CID 171975842
1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
N-(2-butoxyphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241961
1-N,4-N-bis[(Z)-(2-hydroxyphenyl)methylideneamino]cyclohexane-1,4-dicarboxamide
CID 135977022
(1R,5S)-3-hexyl-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 146680975
(1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 21139289
N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242119

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)-(2-hydroxyphenyl)methylideneamino]carbamodithioate?
The IUPAC name of (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate (CID 135570866) is (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(2-hydroxyphenyl)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)-(2-hydroxyphenyl)methylideneamino]carbamodithioate?
The canonical SMILES for (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate is CC12CCC(C(=O)N(CSC(=S)N/N=C/c3ccccc3O)C1=O)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-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate?
The InChIKey is GUQWXWVNQLUMDV-KEBDBYFISA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-18(2)13-8-9-19(18,3)16(25)22(15(13)24)11-27-17(26)21-20-10-12-6-4-5-7-14(12)23/h4-7,10,13,23H,8-9,11H2,1-3H3,(H,21,26)/b20-10+.
What are the key properties of (1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate?
(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate has a molecular weight of 405.55 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 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)-(2-hydroxyphenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 135570866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).