S-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate

C18H12FN3OS — CID 14997562

IUPACS-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate
SMILESCc1nc2nc3cccccc3n2c1SC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H12FN3OS/c1-11-16(24-17(23)12-7-9-13(19)10-8-12)22-15-6-4-2-3-5-14(15)21-18(22)20-11/h2-10H,1H3
InChIKeyOLQAKSNXRLDFFX-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.26
Rot. Bonds2

About S-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate

S-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate (PubChem CID 14997562) has the molecular formula C18H12FN3OS and a molecular weight of 337.38 g/mol. Its IUPAC name is S-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate.

Molecular Properties

Compound NameS-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate
PubChem CID14997562
Molecular FormulaC18H12FN3OS
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC NameS-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate
SMILESCc1nc2nc3cccccc3n2c1SC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H12FN3OS/c1-11-16(24-17(23)12-7-9-13(19)10-8-12)22-15-6-4-2-3-5-14(15)21-18(22)20-11/h2-10H,1H3
InChIKeyOLQAKSNXRLDFFX-UHFFFAOYSA-N
XLogP4.26
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate?
The IUPAC name of S-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate (CID 14997562) is S-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate.
What is the SMILES notation for S-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate?
The canonical SMILES for S-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate is Cc1nc2nc3cccccc3n2c1SC(=O)c1ccc(F)cc1.
What is the InChIKey of S-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate?
The InChIKey is OLQAKSNXRLDFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3OS/c1-11-16(24-17(23)12-7-9-13(19)10-8-12)22-15-6-4-2-3-5-14(15)21-18(22)20-11/h2-10H,1H3.
What are the key properties of S-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate?
S-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate has a molecular weight of 337.38 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methyl-2,5,7-triazatricyclo[6.5.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl) 4-fluorobenzenecarbothioate is sourced from PubChem (CID 14997562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).