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

C13H16N4S — CID 71516730

IUPAC3,10-dimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1ccc2c(n1)sc1c(NC(C)C)nn(C)c12
InChIInChI=1S/C13H16N4S/c1-7(2)14-12-11-10(17(4)16-12)9-6-5-8(3)15-13(9)18-11/h5-7H,1-4H3,(H,14,16)
InChIKeyMIKBAMSIUIUBCK-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.31
Rot. Bonds2

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

3,10-dimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 71516730) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 3,10-dimethyl-N-propan-2-yl-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-dimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID71516730
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name3,10-dimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1ccc2c(n1)sc1c(NC(C)C)nn(C)c12
InChIInChI=1S/C13H16N4S/c1-7(2)14-12-11-10(17(4)16-12)9-6-5-8(3)15-13(9)18-11/h5-7H,1-4H3,(H,14,16)
InChIKeyMIKBAMSIUIUBCK-UHFFFAOYSA-N
XLogP3.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,10-dimethyl-N-propan-2-yl-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-dimethyl-N-propan-2-yl-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-dimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 71516730) is 3,10-dimethyl-N-propan-2-yl-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-dimethyl-N-propan-2-yl-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-dimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1ccc2c(n1)sc1c(NC(C)C)nn(C)c12.
What is the InChIKey of 3,10-dimethyl-N-propan-2-yl-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 MIKBAMSIUIUBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-7(2)14-12-11-10(17(4)16-12)9-6-5-8(3)15-13(9)18-11/h5-7H,1-4H3,(H,14,16).
What are the key properties of 3,10-dimethyl-N-propan-2-yl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
3,10-dimethyl-N-propan-2-yl-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 260.37 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dimethyl-N-propan-2-yl-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 71516730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).