7-chloro-9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione

C16H20ClN3S — CID 3001356

IUPAC7-chloro-9-methyl-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)C1C
InChIInChI=1S/C16H20ClN3S/c1-10(2)6-7-19-8-9-20-15-13(18-16(20)21)5-4-12(17)14(15)11(19)3/h4-6,11H,7-9H2,1-3H3,(H,18,21)
InChIKeyWBUFQHQZQDTYOS-UHFFFAOYSA-N
MW321.88 g/mol
LogP4.70
Rot. Bonds2

About 7-chloro-9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione

7-chloro-9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (PubChem CID 3001356) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 7-chloro-9-methyl-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-9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
PubChem CID3001356
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name7-chloro-9-methyl-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)C1C
InChIInChI=1S/C16H20ClN3S/c1-10(2)6-7-19-8-9-20-15-13(18-16(20)21)5-4-12(17)14(15)11(19)3/h4-6,11H,7-9H2,1-3H3,(H,18,21)
InChIKeyWBUFQHQZQDTYOS-UHFFFAOYSA-N
XLogP4.70
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 54.70
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'}

Analyze 7-chloro-9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-9-methyl-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-9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione (CID 3001356) is 7-chloro-9-methyl-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-9-methyl-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-9-methyl-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)C1C.
What is the InChIKey of 7-chloro-9-methyl-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 WBUFQHQZQDTYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-8-9-20-15-13(18-16(20)21)5-4-12(17)14(15)11(19)3/h4-6,11H,7-9H2,1-3H3,(H,18,21).
What are the key properties of 7-chloro-9-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione?
7-chloro-9-methyl-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 321.88 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-9-methyl-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 3001356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).