S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate

C16H19N5OS — CID 136980239

IUPACS-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate
SMILESCC(=O)SCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C16H19N5OS/c1-10(22)23-8-11-2-4-12(5-3-11)14-15-13-6-7-17-16(13)18-9-21(15)20-19-14/h6-7,9,11-12,17H,2-5,8H2,1H3
InChIKeyFNTDWLPCWWDDJQ-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.16
Rot. Bonds3

About S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate

S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate (PubChem CID 136980239) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate
PubChem CID136980239
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC NameS-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate
SMILESCC(=O)SCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C16H19N5OS/c1-10(22)23-8-11-2-4-12(5-3-11)14-15-13-6-7-17-16(13)18-9-21(15)20-19-14/h6-7,9,11-12,17H,2-5,8H2,1H3
InChIKeyFNTDWLPCWWDDJQ-UHFFFAOYSA-N
XLogP3.16
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate with MolForge

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Related Compounds

[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methanethiol
CID 136980241
1-N'-methyl-2-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]ethane-1,1-diamine
CID 137069115
N-ethyl-N-methyl-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]azetidin-3-amine
CID 136980374
tert-butyl 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate
CID 136980222
(1S)-2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-1-phenylethanol
CID 136980322
3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide
CID 144531667
N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide
CID 136980372
tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate
CID 136980377
1,1,1-trifluoro-2-(6-methoxy-3-pyridinyl)-4-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]butan-2-ol
CID 148560073
3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980302
1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile
CID 136980335
N-[2-(4-chlorophenyl)ethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexan-1-amine
CID 136980505

Frequently Asked Questions

What is the IUPAC name of S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate?
The IUPAC name of S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate (CID 136980239) is S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate.
What is the SMILES notation for S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate?
The canonical SMILES for S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate is CC(=O)SCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1.
What is the InChIKey of S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate?
The InChIKey is FNTDWLPCWWDDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-10(22)23-8-11-2-4-12(5-3-11)14-15-13-6-7-17-16(13)18-9-21(15)20-19-14/h6-7,9,11-12,17H,2-5,8H2,1H3.
What are the key properties of S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate?
S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate has a molecular weight of 329.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate is sourced from PubChem (CID 136980239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).