N,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C13H11N5S2 — CID 73354871

IUPACN,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCNc1nc2cc(-c3nccs3)sc2c2c1ncn2C
InChIInChI=1S/C13H11N5S2/c1-14-12-9-10(18(2)6-16-9)11-7(17-12)5-8(20-11)13-15-3-4-19-13/h3-6H,1-2H3,(H,14,17)
InChIKeyPBPPBCBOUZYZAG-UHFFFAOYSA-N
MW301.40 g/mol
LogP3.35
Rot. Bonds2

About N,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

N,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 73354871) has the molecular formula C13H11N5S2 and a molecular weight of 301.40 g/mol. Its IUPAC name is N,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

Molecular Properties

Compound NameN,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
PubChem CID73354871
Molecular FormulaC13H11N5S2
Molecular Weight301.40 g/mol
Exact Mass301.05
IUPAC NameN,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCNc1nc2cc(-c3nccs3)sc2c2c1ncn2C
InChIInChI=1S/C13H11N5S2/c1-14-12-9-10(18(2)6-16-9)11-7(17-12)5-8(20-11)13-15-3-4-19-13/h3-6H,1-2H3,(H,14,17)
InChIKeyPBPPBCBOUZYZAG-UHFFFAOYSA-N
XLogP3.35
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The IUPAC name of N,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 73354871) is N,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.
What is the SMILES notation for N,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The canonical SMILES for N,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is CNc1nc2cc(-c3nccs3)sc2c2c1ncn2C.
What is the InChIKey of N,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The InChIKey is PBPPBCBOUZYZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5S2/c1-14-12-9-10(18(2)6-16-9)11-7(17-12)5-8(20-11)13-15-3-4-19-13/h3-6H,1-2H3,(H,14,17).
What are the key properties of N,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
N,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine has a molecular weight of 301.40 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-11-(1,3-thiazol-2-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is sourced from PubChem (CID 73354871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).