[(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

C22H27N3O2S2 — CID 9497722

IUPAC[(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
SMILESCC(/C=C\c1ccccc1)=N/NC(=S)SCN1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C
InChIInChI=1S/C22H27N3O2S2/c1-15(10-11-16-8-6-5-7-9-16)23-24-20(28)29-14-25-18(26)17-12-13-22(4,19(25)27)21(17,2)3/h5-11,17H,12-14H2,1-4H3,(H,24,28)/b11-10-,23-15-/t17-,22+/m0/s1
InChIKeyBSDWPQGOMMDYPO-FUVNASIXSA-N
MW429.61 g/mol
LogP4.45
Rot. Bonds5

About [(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

[(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 (PubChem CID 9497722) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID9497722
Molecular FormulaC22H27N3O2S2
Molecular Weight429.61 g/mol
Exact Mass429.15
IUPAC Name[(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
SMILESCC(/C=C\c1ccccc1)=N/NC(=S)SCN1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C
InChIInChI=1S/C22H27N3O2S2/c1-15(10-11-16-8-6-5-7-9-16)23-24-20(28)29-14-25-18(26)17-12-13-22(4,19(25)27)21(17,2)3/h5-11,17H,12-14H2,1-4H3,(H,24,28)/b11-10-,23-15-/t17-,22+/m0/s1
InChIKeyBSDWPQGOMMDYPO-FUVNASIXSA-N
XLogP4.45
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.45
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 [(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 with MolForge

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Related Compounds

(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate
CID 171975839
(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-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate
CID 21157534
(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
1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea
CID 5466074
1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
CID 4989240
(2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate
CID 171975842
1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 3094906
3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 4157958
N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide
CID 6321551
N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241711
cis-(1R,2S)-2-phenyl-N-[[(Z)-4-phenylbut-3-en-2-ylidene]amino]cyclopropane-1-carboxamide
CID 129439751

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(/C=C\c1ccccc1)=N/NC(=S)SCN1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C.
What is the InChIKey of [(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?
The InChIKey is BSDWPQGOMMDYPO-FUVNASIXSA-N. The full InChI is InChI=1S/C22H27N3O2S2/c1-15(10-11-16-8-6-5-7-9-16)23-24-20(28)29-14-25-18(26)17-12-13-22(4,19(25)27)21(17,2)3/h5-11,17H,12-14H2,1-4H3,(H,24,28)/b11-10-,23-15-/t17-,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 429.61 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 9497722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).