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

C11H14ClN3S — CID 10198984

IUPAC1-(5-chloro-2-methylphenyl)-5-methyl-1,3,5-triazinane-2-thione
SMILESCc1ccc(Cl)cc1N1CN(C)CNC1=S
InChIInChI=1S/C11H14ClN3S/c1-8-3-4-9(12)5-10(8)15-7-14(2)6-13-11(15)16/h3-5H,6-7H2,1-2H3,(H,13,16)
InChIKeyJXGGDDMNEIPMKB-UHFFFAOYSA-N
MW255.77 g/mol
LogP2.19
Rot. Bonds1

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

1-(5-chloro-2-methylphenyl)-5-methyl-1,3,5-triazinane-2-thione (PubChem CID 10198984) has the molecular formula C11H14ClN3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-5-methyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-5-methyl-1,3,5-triazinane-2-thione
PubChem CID10198984
Molecular FormulaC11H14ClN3S
Molecular Weight255.77 g/mol
Exact Mass255.06
IUPAC Name1-(5-chloro-2-methylphenyl)-5-methyl-1,3,5-triazinane-2-thione
SMILESCc1ccc(Cl)cc1N1CN(C)CNC1=S
InChIInChI=1S/C11H14ClN3S/c1-8-3-4-9(12)5-10(8)15-7-14(2)6-13-11(15)16/h3-5H,6-7H2,1-2H3,(H,13,16)
InChIKeyJXGGDDMNEIPMKB-UHFFFAOYSA-N
XLogP2.19
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 1-(5-chloro-2-methylphenyl)-5-methyl-1,3,5-triazinane-2-thione?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-5-methyl-1,3,5-triazinane-2-thione (CID 10198984) is 1-(5-chloro-2-methylphenyl)-5-methyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-5-methyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-5-methyl-1,3,5-triazinane-2-thione is Cc1ccc(Cl)cc1N1CN(C)CNC1=S.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-5-methyl-1,3,5-triazinane-2-thione?
The InChIKey is JXGGDDMNEIPMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3S/c1-8-3-4-9(12)5-10(8)15-7-14(2)6-13-11(15)16/h3-5H,6-7H2,1-2H3,(H,13,16).
What are the key properties of 1-(5-chloro-2-methylphenyl)-5-methyl-1,3,5-triazinane-2-thione?
1-(5-chloro-2-methylphenyl)-5-methyl-1,3,5-triazinane-2-thione has a molecular weight of 255.77 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-5-methyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 10198984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).