(1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C15H19N3OS — CID 7832165

IUPAC(1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(CCCN=C=S)C1
InChIInChI=1S/C15H19N3OS/c19-15-4-1-3-14-13-7-12(9-18(14)15)8-17(10-13)6-2-5-16-11-20/h1,3-4,12-13H,2,5-10H2/t12-,13-/m0/s1
InChIKeyUQILZNTYUBFCSS-STQMWFEESA-N
MW289.40 g/mol
LogP1.76
Rot. Bonds4

About (1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7832165) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is (1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7832165
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name(1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(CCCN=C=S)C1
InChIInChI=1S/C15H19N3OS/c19-15-4-1-3-14-13-7-12(9-18(14)15)8-17(10-13)6-2-5-16-11-20/h1,3-4,12-13H,2,5-10H2/t12-,13-/m0/s1
InChIKeyUQILZNTYUBFCSS-STQMWFEESA-N
XLogP1.76
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid
CID 98107825
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
(1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 927940
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
iodomethane;(1S,9R)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18477681
(1S,9S)-11-[(4-bromophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117841
(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23911018
(1S,9S)-11-phenacyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162986453
(1R,9R)-11-[(2S)-3-chloro-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6941987
4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid
CID 3674354

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7832165) is (1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@H]1C[C@H]2CN(CCCN=C=S)C1.
What is the InChIKey of (1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UQILZNTYUBFCSS-STQMWFEESA-N. The full InChI is InChI=1S/C15H19N3OS/c19-15-4-1-3-14-13-7-12(9-18(14)15)8-17(10-13)6-2-5-16-11-20/h1,3-4,12-13H,2,5-10H2/t12-,13-/m0/s1.
What are the key properties of (1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 289.40 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(3-isothiocyanatopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7832165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).