5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione

C18H20ClN3S — CID 10154641

IUPAC5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione
SMILESCc1ccc(Cl)cc1N1CN(Cc2ccccc2)CN(C)C1=S
InChIInChI=1S/C18H20ClN3S/c1-14-8-9-16(19)10-17(14)22-13-21(12-20(2)18(22)23)11-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3
InChIKeyLKVXGTYRJRVBFZ-UHFFFAOYSA-N
MW345.90 g/mol
LogP4.10
Rot. Bonds3

About 5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione

5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione (PubChem CID 10154641) has the molecular formula C18H20ClN3S and a molecular weight of 345.90 g/mol. Its IUPAC name is 5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione
PubChem CID10154641
Molecular FormulaC18H20ClN3S
Molecular Weight345.90 g/mol
Exact Mass345.11
IUPAC Name5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione
SMILESCc1ccc(Cl)cc1N1CN(Cc2ccccc2)CN(C)C1=S
InChIInChI=1S/C18H20ClN3S/c1-14-8-9-16(19)10-17(14)22-13-21(12-20(2)18(22)23)11-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3
InChIKeyLKVXGTYRJRVBFZ-UHFFFAOYSA-N
XLogP4.10
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione (CID 10154641) is 5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione is Cc1ccc(Cl)cc1N1CN(Cc2ccccc2)CN(C)C1=S.
What is the InChIKey of 5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione?
The InChIKey is LKVXGTYRJRVBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3S/c1-14-8-9-16(19)10-17(14)22-13-21(12-20(2)18(22)23)11-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3.
What are the key properties of 5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione?
5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione has a molecular weight of 345.90 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 10154641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).