8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine

C15H22N4S — CID 4519806

IUPAC8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine
SMILESCCCCc1nc2n[nH]c(N)c2c2c1CSC(C)(C)C2
InChIInChI=1S/C15H22N4S/c1-4-5-6-11-10-8-20-15(2,3)7-9(10)12-13(16)18-19-14(12)17-11/h4-8H2,1-3H3,(H3,16,17,18,19)
InChIKeyMPWCUTPIYOWTII-UHFFFAOYSA-N
MW290.44 g/mol
LogP3.45
Rot. Bonds3

About 8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine

8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine (PubChem CID 4519806) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine.

Molecular Properties

Compound Name8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine
PubChem CID4519806
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine
SMILESCCCCc1nc2n[nH]c(N)c2c2c1CSC(C)(C)C2
InChIInChI=1S/C15H22N4S/c1-4-5-6-11-10-8-20-15(2,3)7-9(10)12-13(16)18-19-14(12)17-11/h4-8H2,1-3H3,(H3,16,17,18,19)
InChIKeyMPWCUTPIYOWTII-UHFFFAOYSA-N
XLogP3.45
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine?
The IUPAC name of 8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine (CID 4519806) is 8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine.
What is the SMILES notation for 8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine?
The canonical SMILES for 8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine is CCCCc1nc2n[nH]c(N)c2c2c1CSC(C)(C)C2.
What is the InChIKey of 8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine?
The InChIKey is MPWCUTPIYOWTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-4-5-6-11-10-8-20-15(2,3)7-9(10)12-13(16)18-19-14(12)17-11/h4-8H2,1-3H3,(H3,16,17,18,19).
What are the key properties of 8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine?
8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine has a molecular weight of 290.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-12,12-dimethyl-11-thia-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-amine is sourced from PubChem (CID 4519806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).