N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide

C12H14N6OS — CID 25263289

IUPACN-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
SMILESCCNC(=O)c1nc2c(nc(NC)c3ncn(C)c32)s1
InChIInChI=1S/C12H14N6OS/c1-4-14-10(19)12-16-7-8-6(15-5-18(8)3)9(13-2)17-11(7)20-12/h5H,4H2,1-3H3,(H,13,17)(H,14,19)
InChIKeyZAAVRKZHEYAOTQ-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.37
Rot. Bonds3

About N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide

N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide (PubChem CID 25263289) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
PubChem CID25263289
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC NameN-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide
SMILESCCNC(=O)c1nc2c(nc(NC)c3ncn(C)c32)s1
InChIInChI=1S/C12H14N6OS/c1-4-14-10(19)12-16-7-8-6(15-5-18(8)3)9(13-2)17-11(7)20-12/h5H,4H2,1-3H3,(H,13,17)(H,14,19)
InChIKeyZAAVRKZHEYAOTQ-UHFFFAOYSA-N
XLogP1.37
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide?
The IUPAC name of N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide (CID 25263289) is N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide.
What is the SMILES notation for N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide?
The canonical SMILES for N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide is CCNC(=O)c1nc2c(nc(NC)c3ncn(C)c32)s1.
What is the InChIKey of N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide?
The InChIKey is ZAAVRKZHEYAOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS/c1-4-14-10(19)12-16-7-8-6(15-5-18(8)3)9(13-2)17-11(7)20-12/h5H,4H2,1-3H3,(H,13,17)(H,14,19).
What are the key properties of N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide?
N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide has a molecular weight of 290.35 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-4-carboxamide is sourced from PubChem (CID 25263289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).