11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C12H12N4S — CID 3381328

IUPAC11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCCCc1ccc2c(n1)sc1c(N)ncnc12
InChIInChI=1S/C12H12N4S/c1-2-3-7-4-5-8-9-10(17-12(8)16-7)11(13)15-6-14-9/h4-6H,2-3H2,1H3,(H2,13,14,15)
InChIKeyYBYWPIIUZAROLV-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.77
Rot. Bonds2

About 11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 3381328) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound Name11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID3381328
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCCCc1ccc2c(n1)sc1c(N)ncnc12
InChIInChI=1S/C12H12N4S/c1-2-3-7-4-5-8-9-10(17-12(8)16-7)11(13)15-6-14-9/h4-6H,2-3H2,1H3,(H2,13,14,15)
InChIKeyYBYWPIIUZAROLV-UHFFFAOYSA-N
XLogP2.77
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of 11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 3381328) is 11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for 11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for 11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is CCCc1ccc2c(n1)sc1c(N)ncnc12.
What is the InChIKey of 11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is YBYWPIIUZAROLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-2-3-7-4-5-8-9-10(17-12(8)16-7)11(13)15-6-14-9/h4-6H,2-3H2,1H3,(H2,13,14,15).
What are the key properties of 11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 244.32 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 3381328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).