6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine

C14H12N6O2S — CID 9138082

IUPAC6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CN2c3cccc4cccc(c34)S2(=O)=O)n1
InChIInChI=1S/C14H12N6O2S/c15-13-17-11(18-14(16)19-13)7-20-9-5-1-3-8-4-2-6-10(12(8)9)23(20,21)22/h1-6H,7H2,(H4,15,16,17,18,19)
InChIKeyQHDZFWJJAYXWDQ-UHFFFAOYSA-N
MW328.36 g/mol
LogP0.90
Rot. Bonds2

About 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine

6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 9138082) has the molecular formula C14H12N6O2S and a molecular weight of 328.36 g/mol. Its IUPAC name is 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine
PubChem CID9138082
Molecular FormulaC14H12N6O2S
Molecular Weight328.36 g/mol
Exact Mass328.07
IUPAC Name6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CN2c3cccc4cccc(c34)S2(=O)=O)n1
InChIInChI=1S/C14H12N6O2S/c15-13-17-11(18-14(16)19-13)7-20-9-5-1-3-8-4-2-6-10(12(8)9)23(20,21)22/h1-6H,7H2,(H4,15,16,17,18,19)
InChIKeyQHDZFWJJAYXWDQ-UHFFFAOYSA-N
XLogP0.90
TPSA128.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine (CID 9138082) is 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(CN2c3cccc4cccc(c34)S2(=O)=O)n1.
What is the InChIKey of 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is QHDZFWJJAYXWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2S/c15-13-17-11(18-14(16)19-13)7-20-9-5-1-3-8-4-2-6-10(12(8)9)23(20,21)22/h1-6H,7H2,(H4,15,16,17,18,19).
What are the key properties of 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine?
6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 328.36 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 9138082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).