2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol

C12H16N6OS — CID 58801408

IUPAC2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol
SMILESCNc1nc2sc(NC(C)CO)nc2c2c1ncn2C
InChIInChI=1S/C12H16N6OS/c1-6(4-19)15-12-16-8-9-7(14-5-18(9)3)10(13-2)17-11(8)20-12/h5-6,19H,4H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyLBJSNWLJGUKZRN-UHFFFAOYSA-N
MW292.37 g/mol
LogP1.41
Rot. Bonds4

About 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol

2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol (PubChem CID 58801408) has the molecular formula C12H16N6OS and a molecular weight of 292.37 g/mol. Its IUPAC name is 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol
PubChem CID58801408
Molecular FormulaC12H16N6OS
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC Name2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol
SMILESCNc1nc2sc(NC(C)CO)nc2c2c1ncn2C
InChIInChI=1S/C12H16N6OS/c1-6(4-19)15-12-16-8-9-7(14-5-18(9)3)10(13-2)17-11(8)20-12/h5-6,19H,4H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyLBJSNWLJGUKZRN-UHFFFAOYSA-N
XLogP1.41
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol?
The IUPAC name of 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol (CID 58801408) is 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol.
What is the SMILES notation for 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol?
The canonical SMILES for 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol is CNc1nc2sc(NC(C)CO)nc2c2c1ncn2C.
What is the InChIKey of 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol?
The InChIKey is LBJSNWLJGUKZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS/c1-6(4-19)15-12-16-8-9-7(14-5-18(9)3)10(13-2)17-11(8)20-12/h5-6,19H,4H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol?
2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol has a molecular weight of 292.37 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]amino]propan-1-ol is sourced from PubChem (CID 58801408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).