(1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile

C19H18N5S+ — CID 23351833

IUPAC(1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=C[C@H]3CC[C@@H]([C@H]2[C@H](c2ccsc2)C1(C#N)C#N)[NH+]3C
InChIInChI=1S/C19H17N5S/c1-24-12-2-3-15(24)16-13(6-12)14(7-20)18(23)19(9-21,10-22)17(16)11-4-5-25-8-11/h4-6,8,12,14-17,23H,2-3H2,1H3/p+1/b23-18+/t12-,14?,15+,16+,17+/m1/s1
InChIKeyXIPDBQUCRDRJNX-CCTJJAONSA-O
MW348.46 g/mol
LogP1.64
Rot. Bonds1

About (1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile

(1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile (PubChem CID 23351833) has the molecular formula C19H18N5S+ and a molecular weight of 348.46 g/mol. Its IUPAC name is (1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile.

Molecular Properties

Compound Name(1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile
PubChem CID23351833
Molecular FormulaC19H18N5S+
Molecular Weight348.46 g/mol
Exact Mass348.13
IUPAC Name(1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=C[C@H]3CC[C@@H]([C@H]2[C@H](c2ccsc2)C1(C#N)C#N)[NH+]3C
InChIInChI=1S/C19H17N5S/c1-24-12-2-3-15(24)16-13(6-12)14(7-20)18(23)19(9-21,10-22)17(16)11-4-5-25-8-11/h4-6,8,12,14-17,23H,2-3H2,1H3/p+1/b23-18+/t12-,14?,15+,16+,17+/m1/s1
InChIKeyXIPDBQUCRDRJNX-CCTJJAONSA-O
XLogP1.64
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile 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 (1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile?
The IUPAC name of (1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile (CID 23351833) is (1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile.
What is the SMILES notation for (1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile?
The canonical SMILES for (1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile is [H]/N=C1\C(C#N)C2=C[C@H]3CC[C@@H]([C@H]2[C@H](c2ccsc2)C1(C#N)C#N)[NH+]3C.
What is the InChIKey of (1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile?
The InChIKey is XIPDBQUCRDRJNX-CCTJJAONSA-O. The full InChI is InChI=1S/C19H17N5S/c1-24-12-2-3-15(24)16-13(6-12)14(7-20)18(23)19(9-21,10-22)17(16)11-4-5-25-8-11/h4-6,8,12,14-17,23H,2-3H2,1H3/p+1/b23-18+/t12-,14?,15+,16+,17+/m1/s1.
What are the key properties of (1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile?
(1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile has a molecular weight of 348.46 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,9R)-5-imino-12-methyl-3-thiophen-3-yl-12-azoniatricyclo[7.2.1.02,7]dodec-7-ene-4,4,6-tricarbonitrile is sourced from PubChem (CID 23351833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).