4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C15H19BrN2OS — CID 106460485

IUPAC4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCCCN1C(=S)NC2CC1(C)Oc1ccc(Br)cc12
InChIInChI=1S/C15H19BrN2OS/c1-3-4-7-18-14(20)17-12-9-15(18,2)19-13-6-5-10(16)8-11(12)13/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,17,20)
InChIKeyLPURSSIOLDCXLD-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.98
Rot. Bonds3

About 4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 106460485) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is 4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID106460485
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCCCN1C(=S)NC2CC1(C)Oc1ccc(Br)cc12
InChIInChI=1S/C15H19BrN2OS/c1-3-4-7-18-14(20)17-12-9-15(18,2)19-13-6-5-10(16)8-11(12)13/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,17,20)
InChIKeyLPURSSIOLDCXLD-UHFFFAOYSA-N
XLogP3.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione with MolForge

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Related Compounds

(1S,9R)-4-bromo-10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98352912
4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 4084295
(1S,9R)-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 98177190
4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 56727784
10-ethyl-4,5,9-trimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460720
4-fluoro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460634
methyl (1R,9R)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7246359
10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 4075791
5-methoxy-9-methyl-10-(2-methylsulfanylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460596
10-(1,3-benzodioxol-5-ylmethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 4112888
10-(3-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 71821201
(1S,9R)-4-bromo-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 51028964

Frequently Asked Questions

What is the IUPAC name of 4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 106460485) is 4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for 4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CCCCN1C(=S)NC2CC1(C)Oc1ccc(Br)cc12.
What is the InChIKey of 4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is LPURSSIOLDCXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-3-4-7-18-14(20)17-12-9-15(18,2)19-13-6-5-10(16)8-11(12)13/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,17,20).
What are the key properties of 4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 355.30 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-10-butyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 106460485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).