14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione

C18H19N5S2 — CID 1387079

IUPAC14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione
SMILESCC(C)Cc1nc2sc3c(ncn4c(=S)[nH]nc34)c2c2c1CCCC2
InChIInChI=1S/C18H19N5S2/c1-9(2)7-12-10-5-3-4-6-11(10)13-14-15(25-17(13)20-12)16-21-22-18(24)23(16)8-19-14/h8-9H,3-7H2,1-2H3,(H,22,24)
InChIKeyONPQAIBSYBRXLP-UHFFFAOYSA-N
MW369.52 g/mol
LogP4.63
Rot. Bonds2

About 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione

14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione (PubChem CID 1387079) has the molecular formula C18H19N5S2 and a molecular weight of 369.52 g/mol. Its IUPAC name is 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione.

Molecular Properties

Compound Name14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione
PubChem CID1387079
Molecular FormulaC18H19N5S2
Molecular Weight369.52 g/mol
Exact Mass369.11
IUPAC Name14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione
SMILESCC(C)Cc1nc2sc3c(ncn4c(=S)[nH]nc34)c2c2c1CCCC2
InChIInChI=1S/C18H19N5S2/c1-9(2)7-12-10-5-3-4-6-11(10)13-14-15(25-17(13)20-12)16-21-22-18(24)23(16)8-19-14/h8-9H,3-7H2,1-2H3,(H,22,24)
InChIKeyONPQAIBSYBRXLP-UHFFFAOYSA-N
XLogP4.63
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione?
The IUPAC name of 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione (CID 1387079) is 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione.
What is the SMILES notation for 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione?
The canonical SMILES for 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione is CC(C)Cc1nc2sc3c(ncn4c(=S)[nH]nc34)c2c2c1CCCC2.
What is the InChIKey of 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione?
The InChIKey is ONPQAIBSYBRXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S2/c1-9(2)7-12-10-5-3-4-6-11(10)13-14-15(25-17(13)20-12)16-21-22-18(24)23(16)8-19-14/h8-9H,3-7H2,1-2H3,(H,22,24).
What are the key properties of 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione?
14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione has a molecular weight of 369.52 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,8,13,15(20)-hexaene-6-thione is sourced from PubChem (CID 1387079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).