4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine

C18H17ClN4S — CID 174869921

IUPAC4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine
SMILESCc1ccc(Sc2nc(Cl)nc(Nc3cc(C)cc(C)c3)n2)cc1
InChIInChI=1S/C18H17ClN4S/c1-11-4-6-15(7-5-11)24-18-22-16(19)21-17(23-18)20-14-9-12(2)8-13(3)10-14/h4-10H,1-3H3,(H,20,21,22,23)
InChIKeyKWVCBCHVDXXUGR-UHFFFAOYSA-N
MW356.88 g/mol
LogP5.35
Rot. Bonds4

About 4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine

4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine (PubChem CID 174869921) has the molecular formula C18H17ClN4S and a molecular weight of 356.88 g/mol. Its IUPAC name is 4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine
PubChem CID174869921
Molecular FormulaC18H17ClN4S
Molecular Weight356.88 g/mol
Exact Mass356.09
IUPAC Name4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine
SMILESCc1ccc(Sc2nc(Cl)nc(Nc3cc(C)cc(C)c3)n2)cc1
InChIInChI=1S/C18H17ClN4S/c1-11-4-6-15(7-5-11)24-18-22-16(19)21-17(23-18)20-14-9-12(2)8-13(3)10-14/h4-10H,1-3H3,(H,20,21,22,23)
InChIKeyKWVCBCHVDXXUGR-UHFFFAOYSA-N
XLogP5.35
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.88
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine (CID 174869921) is 4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine is Cc1ccc(Sc2nc(Cl)nc(Nc3cc(C)cc(C)c3)n2)cc1.
What is the InChIKey of 4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine?
The InChIKey is KWVCBCHVDXXUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4S/c1-11-4-6-15(7-5-11)24-18-22-16(19)21-17(23-18)20-14-9-12(2)8-13(3)10-14/h4-10H,1-3H3,(H,20,21,22,23).
What are the key properties of 4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine?
4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine has a molecular weight of 356.88 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,5-dimethylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 174869921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).