12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C15H18N6OS — CID 143431624

IUPAC12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESNNc1c(N)cnc2sc3c(=O)n(C4CCCCC4)cnc3c12
InChIInChI=1S/C15H18N6OS/c16-9-6-18-14-10(11(9)20-17)12-13(23-14)15(22)21(7-19-12)8-4-2-1-3-5-8/h6-8H,1-5,16-17H2,(H,18,20)
InChIKeyRESANMOSPXFTRA-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.38
Rot. Bonds2

About 12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 143431624) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is 12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID143431624
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESNNc1c(N)cnc2sc3c(=O)n(C4CCCCC4)cnc3c12
InChIInChI=1S/C15H18N6OS/c16-9-6-18-14-10(11(9)20-17)12-13(23-14)15(22)21(7-19-12)8-4-2-1-3-5-8/h6-8H,1-5,16-17H2,(H,18,20)
InChIKeyRESANMOSPXFTRA-UHFFFAOYSA-N
XLogP2.38
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-cycloheptyl-13-pyrrol-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160527
3-cyclohexyl-6-methyl-4-oxothieno[3,2-d]pyrimidine-7-carbaldehyde;methanamine
CID 177194887
13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160268
3-cyclohexyl-9-(2-phenylethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 70868928
13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 70868990
6-cyclohexylthiadiazolo[5,4-d]pyrimidin-7-one
CID 1499194
5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one
CID 160589357
11-chloro-5-cyclohexyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;5-cyclohexyl-13-(dimethylamino)-11-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one;methane;pyrrolidine
CID 161056899
13-(dimethylamino)-5-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-piperidin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 158600251
6-cyclopentylthiadiazolo[5,4-d]pyrimidin-7-one
CID 1499203
3-cyclohexyl-N-(2,4-dimethylphenyl)-6-methyl-4-oxothieno[3,2-d]pyrimidine-7-carboxamide
CID 53197583
3-cyclohexyl-6-methyl-N-(3-morpholin-4-ylpropyl)-4-oxothieno[3,2-d]pyrimidine-7-carboxamide
CID 53197586

Frequently Asked Questions

What is the IUPAC name of 12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 143431624) is 12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is NNc1c(N)cnc2sc3c(=O)n(C4CCCCC4)cnc3c12.
What is the InChIKey of 12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is RESANMOSPXFTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c16-9-6-18-14-10(11(9)20-17)12-13(23-14)15(22)21(7-19-12)8-4-2-1-3-5-8/h6-8H,1-5,16-17H2,(H,18,20).
What are the key properties of 12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 330.42 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 143431624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).