4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C14H14Br2N2OS — CID 106460494

IUPAC4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESC=CCN1C(=S)NC2CC1(C)Oc1c(Br)cc(Br)cc12
InChIInChI=1S/C14H14Br2N2OS/c1-3-4-18-13(20)17-11-7-14(18,2)19-12-9(11)5-8(15)6-10(12)16/h3,5-6,11H,1,4,7H2,2H3,(H,17,20)
InChIKeyBBDUFYKYLNXPTK-UHFFFAOYSA-N
MW418.15 g/mol
LogP4.13
Rot. Bonds2

About 4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 106460494) has the molecular formula C14H14Br2N2OS and a molecular weight of 418.15 g/mol. Its IUPAC name is 4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID106460494
Molecular FormulaC14H14Br2N2OS
Molecular Weight418.15 g/mol
Exact Mass415.92
IUPAC Name4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESC=CCN1C(=S)NC2CC1(C)Oc1c(Br)cc(Br)cc12
InChIInChI=1S/C14H14Br2N2OS/c1-3-4-18-13(20)17-11-7-14(18,2)19-12-9(11)5-8(15)6-10(12)16/h3,5-6,11H,1,4,7H2,2H3,(H,17,20)
InChIKeyBBDUFYKYLNXPTK-UHFFFAOYSA-N
XLogP4.13
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.15
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,6-dibromo-9-methyl-10-prop-2-enyl-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

4,6-dibromo-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460266
4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 138008654
4,6-dichloro-10-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460563
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
4,6-dichloro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460569
6-bromo-4-methoxy-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460410
6-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460288
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-chloro-10-(2-methoxyethyl)-6,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460642
4-chloro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460308
(1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98352645
6-methoxy-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460520

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 106460494) is 4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for 4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is C=CCN1C(=S)NC2CC1(C)Oc1c(Br)cc(Br)cc12.
What is the InChIKey of 4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is BBDUFYKYLNXPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2OS/c1-3-4-18-13(20)17-11-7-14(18,2)19-12-9(11)5-8(15)6-10(12)16/h3,5-6,11H,1,4,7H2,2H3,(H,17,20).
What are the key properties of 4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 418.15 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 106460494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).