N'-(12-methyl-4-phenyl-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

C17H17N5S — CID 10215156

IUPACN'-(12-methyl-4-phenyl-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(-c4ccccc4)sc3n12
InChIInChI=1S/C17H17N5S/c1-11-10-20-16-15(19-8-7-18)21-13-9-14(23-17(13)22(11)16)12-5-3-2-4-6-12/h2-6,9-10H,7-8,18H2,1H3,(H,19,21)
InChIKeyAAFMUTYTWRBOGE-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.29
Rot. Bonds4

About N'-(12-methyl-4-phenyl-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-phenyl-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 10215156) has the molecular formula C17H17N5S and a molecular weight of 323.43 g/mol. Its IUPAC name is N'-(12-methyl-4-phenyl-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-phenyl-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 CID10215156
Molecular FormulaC17H17N5S
Molecular Weight323.43 g/mol
Exact Mass323.12
IUPAC NameN'-(12-methyl-4-phenyl-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(-c4ccccc4)sc3n12
InChIInChI=1S/C17H17N5S/c1-11-10-20-16-15(19-8-7-18)21-13-9-14(23-17(13)22(11)16)12-5-3-2-4-6-12/h2-6,9-10H,7-8,18H2,1H3,(H,19,21)
InChIKeyAAFMUTYTWRBOGE-UHFFFAOYSA-N
XLogP3.29
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-(12-methyl-4-phenyl-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-phenyl-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-phenyl-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 10215156) is N'-(12-methyl-4-phenyl-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-phenyl-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-phenyl-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(-c4ccccc4)sc3n12.
What is the InChIKey of N'-(12-methyl-4-phenyl-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 AAFMUTYTWRBOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5S/c1-11-10-20-16-15(19-8-7-18)21-13-9-14(23-17(13)22(11)16)12-5-3-2-4-6-12/h2-6,9-10H,7-8,18H2,1H3,(H,19,21).
What are the key properties of N'-(12-methyl-4-phenyl-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-phenyl-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 323.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(12-methyl-4-phenyl-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 10215156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).