N'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine

C16H16N6S — CID 25093433

IUPACN'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine
SMILESCc1cnc2c(NCCN)nc3cc(-c4cccnc4)sc3n12
InChIInChI=1S/C16H16N6S/c1-10-8-20-15-14(19-6-4-17)21-12-7-13(23-16(12)22(10)15)11-3-2-5-18-9-11/h2-3,5,7-9H,4,6,17H2,1H3,(H,19,21)
InChIKeyQRMPHRQKRHURFB-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.69
Rot. Bonds4

About N'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine

N'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine (PubChem CID 25093433) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is N'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine
PubChem CID25093433
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC NameN'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine
SMILESCc1cnc2c(NCCN)nc3cc(-c4cccnc4)sc3n12
InChIInChI=1S/C16H16N6S/c1-10-8-20-15-14(19-6-4-17)21-12-7-13(23-16(12)22(10)15)11-3-2-5-18-9-11/h2-3,5,7-9H,4,6,17H2,1H3,(H,19,21)
InChIKeyQRMPHRQKRHURFB-UHFFFAOYSA-N
XLogP2.69
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine?
The IUPAC name of N'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine (CID 25093433) is N'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine is Cc1cnc2c(NCCN)nc3cc(-c4cccnc4)sc3n12.
What is the InChIKey of N'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine?
The InChIKey is QRMPHRQKRHURFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6S/c1-10-8-20-15-14(19-6-4-17)21-12-7-13(23-16(12)22(10)15)11-3-2-5-18-9-11/h2-3,5,7-9H,4,6,17H2,1H3,(H,19,21).
What are the key properties of N'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine?
N'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine has a molecular weight of 324.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(12-methyl-4-pyridin-3-yl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine is sourced from PubChem (CID 25093433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).