4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide

C12H11N3OS — CID 140971701

IUPAC4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide
SMILESN#CC(=O)C1CSc2cccc3c2N1CCN3
InChIInChI=1S/C12H11N3OS/c13-6-10(16)9-7-17-11-3-1-2-8-12(11)15(9)5-4-14-8/h1-3,9,14H,4-5,7H2
InChIKeyCLVSRCUPKNKXQV-UHFFFAOYSA-N
MW245.31 g/mol
LogP1.49
Rot. Bonds1

About 4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide

4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide (PubChem CID 140971701) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide.

Molecular Properties

Compound Name4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide
PubChem CID140971701
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide
SMILESN#CC(=O)C1CSc2cccc3c2N1CCN3
InChIInChI=1S/C12H11N3OS/c13-6-10(16)9-7-17-11-3-1-2-8-12(11)15(9)5-4-14-8/h1-3,9,14H,4-5,7H2
InChIKeyCLVSRCUPKNKXQV-UHFFFAOYSA-N
XLogP1.49
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide 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

2-oxo-2-(4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-yl)acetic acid
CID 140971697
4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 84739665
(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylic acid
CID 69471166
1-(8-fluoro-3,4-dihydro-2H-quinoxalin-1-yl)ethanone
CID 82401372
4-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzothiazine-3-carbonitrile
CID 84627258
1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 22036799
4-(3,4-dihydro-2H-quinoxalin-1-yl)cyclohexane-1-carboxylic acid
CID 117030843
4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one
CID 78993619
2-[1-(6-cyano-2-pyridinyl)-3-oxopiperazin-2-yl]acetic acid
CID 64588952
2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 79513830
(10S)-10-ethyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 124674655
1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid
CID 107106014

Frequently Asked Questions

What is the IUPAC name of 4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide?
The IUPAC name of 4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide (CID 140971701) is 4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide.
What is the SMILES notation for 4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide?
The canonical SMILES for 4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide is N#CC(=O)C1CSc2cccc3c2N1CCN3.
What is the InChIKey of 4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide?
The InChIKey is CLVSRCUPKNKXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c13-6-10(16)9-7-17-11-3-1-2-8-12(11)15(9)5-4-14-8/h1-3,9,14H,4-5,7H2.
What are the key properties of 4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide?
4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide has a molecular weight of 245.31 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2-carbonyl cyanide is sourced from PubChem (CID 140971701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).