N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine

C17H20N6S — CID 30901517

IUPACN-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
SMILESc1cnc(NCCNc2ncnc3sc4c(c23)CCCCC4)cn1
InChIInChI=1S/C17H20N6S/c1-2-4-12-13(5-3-1)24-17-15(12)16(22-11-23-17)21-9-8-20-14-10-18-6-7-19-14/h6-7,10-11H,1-5,8-9H2,(H,19,20)(H,21,22,23)
InChIKeyMLKOHKCPFSJWRF-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.27
Rot. Bonds5

About N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine

N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine (PubChem CID 30901517) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
PubChem CID30901517
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC NameN-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
SMILESc1cnc(NCCNc2ncnc3sc4c(c23)CCCCC4)cn1
InChIInChI=1S/C17H20N6S/c1-2-4-12-13(5-3-1)24-17-15(12)16(22-11-23-17)21-9-8-20-14-10-18-6-7-19-14/h6-7,10-11H,1-5,8-9H2,(H,19,20)(H,21,22,23)
InChIKeyMLKOHKCPFSJWRF-UHFFFAOYSA-N
XLogP3.27
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine with MolForge

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Related Compounds

N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911634
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
CID 4006009
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
N-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 4689752
N-(2-pyrazol-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133270388
N-[2-(4-chlorophenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2125540
N',N'-dimethyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)propane-1,3-diamine;hydrochloride
CID 52997951
N-[2-[4-(methylamino)phenyl]ethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 143887499
N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133449388
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133459143
N-prop-2-ynyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9251866
1-pyridin-2-yl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 46861687

Frequently Asked Questions

What is the IUPAC name of N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine?
The IUPAC name of N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine (CID 30901517) is N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine?
The canonical SMILES for N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine is c1cnc(NCCNc2ncnc3sc4c(c23)CCCCC4)cn1.
What is the InChIKey of N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine?
The InChIKey is MLKOHKCPFSJWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S/c1-2-4-12-13(5-3-1)24-17-15(12)16(22-11-23-17)21-9-8-20-14-10-18-6-7-19-14/h6-7,10-11H,1-5,8-9H2,(H,19,20)(H,21,22,23).
What are the key properties of N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine?
N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine has a molecular weight of 340.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 30901517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).