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

C14H16N6S — CID 25263287

IUPAC4-(3,6-dihydro-2H-pyridin-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(N3CC=CCC3)nc2c2c1ncn2C
InChIInChI=1S/C14H16N6S/c1-15-12-9-11(19(2)8-16-9)10-13(18-12)21-14(17-10)20-6-4-3-5-7-20/h3-4,8H,5-7H2,1-2H3,(H,15,18)
InChIKeyFSGFCPRTQRCDIX-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.39
Rot. Bonds2

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

4-(3,6-dihydro-2H-pyridin-1-yl)-N,12-dimethyl-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 25263287) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-(3,6-dihydro-2H-pyridin-1-yl)-N,12-dimethyl-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 Name4-(3,6-dihydro-2H-pyridin-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
PubChem CID25263287
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name4-(3,6-dihydro-2H-pyridin-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2sc(N3CC=CCC3)nc2c2c1ncn2C
InChIInChI=1S/C14H16N6S/c1-15-12-9-11(19(2)8-16-9)10-13(18-12)21-14(17-10)20-6-4-3-5-7-20/h3-4,8H,5-7H2,1-2H3,(H,15,18)
InChIKeyFSGFCPRTQRCDIX-UHFFFAOYSA-N
XLogP2.39
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dihydro-2H-pyridin-1-yl)-N,12-dimethyl-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 4-(3,6-dihydro-2H-pyridin-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 25263287) is 4-(3,6-dihydro-2H-pyridin-1-yl)-N,12-dimethyl-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 4-(3,6-dihydro-2H-pyridin-1-yl)-N,12-dimethyl-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 4-(3,6-dihydro-2H-pyridin-1-yl)-N,12-dimethyl-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(N3CC=CCC3)nc2c2c1ncn2C.
What is the InChIKey of 4-(3,6-dihydro-2H-pyridin-1-yl)-N,12-dimethyl-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 FSGFCPRTQRCDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-15-12-9-11(19(2)8-16-9)10-13(18-12)21-14(17-10)20-6-4-3-5-7-20/h3-4,8H,5-7H2,1-2H3,(H,15,18).
What are the key properties of 4-(3,6-dihydro-2H-pyridin-1-yl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
4-(3,6-dihydro-2H-pyridin-1-yl)-N,12-dimethyl-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 300.39 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dihydro-2H-pyridin-1-yl)-N,12-dimethyl-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 25263287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).