3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol

C14H16N4OS — CID 42568813

IUPAC3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol
SMILESCc1cc2c(nc1C)sc1c(NCCCO)ncnc12
InChIInChI=1S/C14H16N4OS/c1-8-6-10-11-12(20-14(10)18-9(8)2)13(17-7-16-11)15-4-3-5-19/h6-7,19H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyHLUFQHJMNPMFIU-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.65
Rot. Bonds4

About 3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol

3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol (PubChem CID 42568813) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol
PubChem CID42568813
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol
SMILESCc1cc2c(nc1C)sc1c(NCCCO)ncnc12
InChIInChI=1S/C14H16N4OS/c1-8-6-10-11-12(20-14(10)18-9(8)2)13(17-7-16-11)15-4-3-5-19/h6-7,19H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyHLUFQHJMNPMFIU-UHFFFAOYSA-N
XLogP2.65
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol?
The IUPAC name of 3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol (CID 42568813) is 3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol is Cc1cc2c(nc1C)sc1c(NCCCO)ncnc12.
What is the InChIKey of 3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol?
The InChIKey is HLUFQHJMNPMFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-8-6-10-11-12(20-14(10)18-9(8)2)13(17-7-16-11)15-4-3-5-19/h6-7,19H,3-5H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol?
3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol has a molecular weight of 288.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol is sourced from PubChem (CID 42568813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).