N'-(12-methyl-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

C11H13N5S — CID 10126159

IUPACN'-(12-methyl-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)nc3ccsc3n12
InChIInChI=1S/C11H13N5S/c1-7-6-14-10-9(13-4-3-12)15-8-2-5-17-11(8)16(7)10/h2,5-6H,3-4,12H2,1H3,(H,13,15)
InChIKeyNSSAAAYFAVFGIU-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.62
Rot. Bonds3

About N'-(12-methyl-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-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 10126159) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is N'-(12-methyl-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-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 CID10126159
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC NameN'-(12-methyl-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)nc3ccsc3n12
InChIInChI=1S/C11H13N5S/c1-7-6-14-10-9(13-4-3-12)15-8-2-5-17-11(8)16(7)10/h2,5-6H,3-4,12H2,1H3,(H,13,15)
InChIKeyNSSAAAYFAVFGIU-UHFFFAOYSA-N
XLogP1.62
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-(12-methyl-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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Related Compounds

N,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823920
N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824041
N-(2-aminoethyl)-12-methyl-4-(1,3-thiazol-2-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093427
N-(2-aminoethyl)-12-methyl-4-(pyridin-2-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093432
8-Piperazin-1-yl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 15226949
N'-[4-(2H-imidazol-4-yl)-12-methyl-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 44442024
N'-[4-(1H-imidazol-2-yl)-12-methyl-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 73348798
Cambridge id 6532464
CID 2901504
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 40671160
4-(Imidazo[1,2-a]pyrimidin-3-yl)thiazol-2-amine
CID 172011493
Thienopteridine
CID 129801143
2-ethyl-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 126836105

Frequently Asked Questions

What is the IUPAC name of N'-(12-methyl-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-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 10126159) is N'-(12-methyl-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-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-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)nc3ccsc3n12.
What is the InChIKey of N'-(12-methyl-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 NSSAAAYFAVFGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-7-6-14-10-9(13-4-3-12)15-8-2-5-17-11(8)16(7)10/h2,5-6H,3-4,12H2,1H3,(H,13,15).
What are the key properties of N'-(12-methyl-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-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 247.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(12-methyl-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 10126159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).