7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione

C15H18ClN3S — CID 3001350

IUPAC7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCC(C)=CCN1CCn2c(=S)[nH]c3ccc(Cl)c(c32)C1
InChIInChI=1S/C15H18ClN3S/c1-10(2)5-6-18-7-8-19-14-11(9-18)12(16)3-4-13(14)17-15(19)20/h3-5H,6-9H2,1-2H3,(H,17,20)
InChIKeyXUZDPIXBYLQRMJ-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.13
Rot. Bonds2

About 7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione

7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (PubChem CID 3001350) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is 7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione.

Molecular Properties

Compound Name7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
PubChem CID3001350
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC Name7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCC(C)=CCN1CCn2c(=S)[nH]c3ccc(Cl)c(c32)C1
InChIInChI=1S/C15H18ClN3S/c1-10(2)5-6-18-7-8-19-14-11(9-18)12(16)3-4-13(14)17-15(19)20/h3-5H,6-9H2,1-2H3,(H,17,20)
InChIKeyXUZDPIXBYLQRMJ-UHFFFAOYSA-N
XLogP4.13
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The IUPAC name of 7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (CID 3001350) is 7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione.
What is the SMILES notation for 7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The canonical SMILES for 7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is CC(C)=CCN1CCn2c(=S)[nH]c3ccc(Cl)c(c32)C1.
What is the InChIKey of 7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The InChIKey is XUZDPIXBYLQRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S/c1-10(2)5-6-18-7-8-19-14-11(9-18)12(16)3-4-13(14)17-15(19)20/h3-5H,6-9H2,1-2H3,(H,17,20).
What are the key properties of 7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione has a molecular weight of 307.85 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is sourced from PubChem (CID 3001350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).