5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene

C16H17N5S — CID 42649467

IUPAC5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene
SMILESCSC1=Nc2c(cnn2-c2ccc(C)cc2)C2=NCCCN12
InChIInChI=1S/C16H17N5S/c1-11-4-6-12(7-5-11)21-15-13(10-18-21)14-17-8-3-9-20(14)16(19-15)22-2/h4-7,10H,3,8-9H2,1-2H3
InChIKeyLMJXZAXRPCVNLB-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.00
Rot. Bonds1

About 5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene

5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene (PubChem CID 42649467) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene.

Molecular Properties

Compound Name5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene
PubChem CID42649467
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene
SMILESCSC1=Nc2c(cnn2-c2ccc(C)cc2)C2=NCCCN12
InChIInChI=1S/C16H17N5S/c1-11-4-6-12(7-5-11)21-15-13(10-18-21)14-17-8-3-9-20(14)16(19-15)22-2/h4-7,10H,3,8-9H2,1-2H3
InChIKeyLMJXZAXRPCVNLB-UHFFFAOYSA-N
XLogP3.00
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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6-(butan-2-ylthio)-1-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135449168
(S)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imidazo[1,2-c]pyrazolo[4,3-e]pyrimidine
CID 15667141
(2R,3R)-2-Methyl-3,7-diphenyl-5-propoxy-2,7-dihydro-3H-imidazo[1,2-c]pyrazolo[4,3-e]pyrimidine
CID 15667144
5-{[(4-methyl-1-piperazinyl)methylene]amino}-1-phenyl-1H-pyrazole-4-carbonitrile
CID 9587713
1-(4-Methylphenyl)-1H-pyrazol-5-amine
CID 21585111
2,7-dihydro-7-phenyl-2-(phenylmethyl)-5-propoxy-3H-imidazo(1,2-c)pyrazolo(4,3-e)pyrimidine
CID 131694
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CID 42650585
2-Methyl-3,6-diphenyl-4-propoxy-2,6-dihydro-3H-1,3a,5,6,7-pentaaza-as-indacene
CID 15667143
N'-[4-cyano-2-(4-methylphenyl)pyrazol-3-yl]-N,N-dimethylmethanimidamide
CID 9554296
N-butyl-N'-[4-cyano-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N-methylimidoformamide
CID 9587672
5-{[(E)-azepan-1-ylmethylidene]amino}-1-(4-methylphenyl)-1H-pyrazole-4-carbonitrile
CID 9587720

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene?
The IUPAC name of 5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene (CID 42649467) is 5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene.
What is the SMILES notation for 5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene?
The canonical SMILES for 5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene is CSC1=Nc2c(cnn2-c2ccc(C)cc2)C2=NCCCN12.
What is the InChIKey of 5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene?
The InChIKey is LMJXZAXRPCVNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-11-4-6-12(7-5-11)21-15-13(10-18-21)14-17-8-3-9-20(14)16(19-15)22-2/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene?
5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene has a molecular weight of 311.41 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-8-methylsulfanyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraene is sourced from PubChem (CID 42649467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).