8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene

C18H19N5S2 — CID 3751843

IUPAC8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene
SMILESCCCCc1nc2sc3c(ncn4c(SC)nnc34)c2c2c1CCC2
InChIInChI=1S/C18H19N5S2/c1-3-4-8-12-10-6-5-7-11(10)13-14-15(25-17(13)20-12)16-21-22-18(24-2)23(16)9-19-14/h9H,3-8H2,1-2H3
InChIKeyJMBICOLUWIOIBS-UHFFFAOYSA-N
MW369.52 g/mol
LogP4.44
Rot. Bonds4

About 8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene

8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene (PubChem CID 3751843) has the molecular formula C18H19N5S2 and a molecular weight of 369.52 g/mol. Its IUPAC name is 8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene.

Molecular Properties

Compound Name8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene
PubChem CID3751843
Molecular FormulaC18H19N5S2
Molecular Weight369.52 g/mol
Exact Mass369.11
IUPAC Name8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene
SMILESCCCCc1nc2sc3c(ncn4c(SC)nnc34)c2c2c1CCC2
InChIInChI=1S/C18H19N5S2/c1-3-4-8-12-10-6-5-7-11(10)13-14-15(25-17(13)20-12)16-21-22-18(24-2)23(16)9-19-14/h9H,3-8H2,1-2H3
InChIKeyJMBICOLUWIOIBS-UHFFFAOYSA-N
XLogP4.44
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene?
The IUPAC name of 8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene (CID 3751843) is 8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene.
What is the SMILES notation for 8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene?
The canonical SMILES for 8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene is CCCCc1nc2sc3c(ncn4c(SC)nnc34)c2c2c1CCC2.
What is the InChIKey of 8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene?
The InChIKey is JMBICOLUWIOIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S2/c1-3-4-8-12-10-6-5-7-11(10)13-14-15(25-17(13)20-12)16-21-22-18(24-2)23(16)9-19-14/h9H,3-8H2,1-2H3.
What are the key properties of 8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene?
8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene has a molecular weight of 369.52 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-16-methylsulfanyl-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaene is sourced from PubChem (CID 3751843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).