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

C14H16ClN3S — CID 44582993

IUPAC7-chloro-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCC(C)=CN1CCn2c(=S)[nH]c3ccc(Cl)c(c32)C1
InChIInChI=1S/C14H16ClN3S/c1-9(2)7-17-5-6-18-13-10(8-17)11(15)3-4-12(13)16-14(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,16,19)
InChIKeyQELZVZAEUOTTEF-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.09
Rot. Bonds1

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

7-chloro-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (PubChem CID 44582993) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 7-chloro-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione.

Molecular Properties

Compound Name7-chloro-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
PubChem CID44582993
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name7-chloro-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
SMILESCC(C)=CN1CCn2c(=S)[nH]c3ccc(Cl)c(c32)C1
InChIInChI=1S/C14H16ClN3S/c1-9(2)7-17-5-6-18-13-10(8-17)11(15)3-4-12(13)16-14(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,16,19)
InChIKeyQELZVZAEUOTTEF-UHFFFAOYSA-N
XLogP4.09
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-10-(2-methylprop-1-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-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (CID 44582993) is 7-chloro-10-(2-methylprop-1-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-(2-methylprop-1-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-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is CC(C)=CN1CCn2c(=S)[nH]c3ccc(Cl)c(c32)C1.
What is the InChIKey of 7-chloro-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
The InChIKey is QELZVZAEUOTTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-9(2)7-17-5-6-18-13-10(8-17)11(15)3-4-12(13)16-14(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,16,19).
What are the key properties of 7-chloro-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
7-chloro-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione has a molecular weight of 293.82 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-10-(2-methylprop-1-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione is sourced from PubChem (CID 44582993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).