3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C16H22N4S — CID 71516709

IUPAC3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCCC(C)C)nn(C)c12
InChIInChI=1S/C16H22N4S/c1-9(2)6-7-17-15-14-13(20(5)19-15)12-10(3)8-11(4)18-16(12)21-14/h8-9H,6-7H2,1-5H3,(H,17,19)
InChIKeyDHGNRLFJGNSACK-UHFFFAOYSA-N
MW302.45 g/mol
LogP4.26
Rot. Bonds4

About 3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 71516709) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID71516709
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCCC(C)C)nn(C)c12
InChIInChI=1S/C16H22N4S/c1-9(2)6-7-17-15-14-13(20(5)19-15)12-10(3)8-11(4)18-16(12)21-14/h8-9H,6-7H2,1-5H3,(H,17,19)
InChIKeyDHGNRLFJGNSACK-UHFFFAOYSA-N
XLogP4.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 71516709) is 3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1cc(C)c2c(n1)sc1c(NCCC(C)C)nn(C)c12.
What is the InChIKey of 3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is DHGNRLFJGNSACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-9(2)6-7-17-15-14-13(20(5)19-15)12-10(3)8-11(4)18-16(12)21-14/h8-9H,6-7H2,1-5H3,(H,17,19).
What are the key properties of 3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 302.45 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,12-trimethyl-N-(3-methylbutyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 71516709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).