N,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

C10H11N5O2S2 — CID 21083902

IUPACN,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(S(C)(=O)=O)nc2c2c1ncn2C
InChIInChI=1S/C10H11N5O2S2/c1-11-8-5-7(15(2)4-12-5)6-9(14-8)18-10(13-6)19(3,16)17/h4H,1-3H3,(H,11,14)
InChIKeyCUFUQFXOHLGNNW-UHFFFAOYSA-N
MW297.37 g/mol
LogP1.02
Rot. Bonds2

About N,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

N,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (PubChem CID 21083902) has the molecular formula C10H11N5O2S2 and a molecular weight of 297.37 g/mol. Its IUPAC name is N,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

Compound NameN,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
PubChem CID21083902
Molecular FormulaC10H11N5O2S2
Molecular Weight297.37 g/mol
Exact Mass297.04
IUPAC NameN,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(S(C)(=O)=O)nc2c2c1ncn2C
InChIInChI=1S/C10H11N5O2S2/c1-11-8-5-7(15(2)4-12-5)6-9(14-8)18-10(13-6)19(3,16)17/h4H,1-3H3,(H,11,14)
InChIKeyCUFUQFXOHLGNNW-UHFFFAOYSA-N
XLogP1.02
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The IUPAC name of N,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 21083902) is N,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.
What is the SMILES notation for N,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The canonical SMILES for N,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is CNc1nc2sc(S(C)(=O)=O)nc2c2c1ncn2C.
What is the InChIKey of N,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The InChIKey is CUFUQFXOHLGNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S2/c1-11-8-5-7(15(2)4-12-5)6-9(14-8)18-10(13-6)19(3,16)17/h4H,1-3H3,(H,11,14).
What are the key properties of N,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
N,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine has a molecular weight of 297.37 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,12-dimethyl-4-methylsulfonyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 21083902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).