3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

C14H20ClN3S — CID 2806860

IUPAC3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESCC(C)(C)N1CN=C(SCc2ccc(Cl)cc2)NC1
InChIInChI=1S/C14H20ClN3S/c1-14(2,3)18-9-16-13(17-10-18)19-8-11-4-6-12(15)7-5-11/h4-7H,8-10H2,1-3H3,(H,16,17)
InChIKeyGHBNJYWQSYKLBU-UHFFFAOYSA-N
MW297.86 g/mol
LogP3.55
Rot. Bonds2

About 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 2806860) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID2806860
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC Name3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESCC(C)(C)N1CN=C(SCc2ccc(Cl)cc2)NC1
InChIInChI=1S/C14H20ClN3S/c1-14(2,3)18-9-16-13(17-10-18)19-8-11-4-6-12(15)7-5-11/h4-7H,8-10H2,1-3H3,(H,16,17)
InChIKeyGHBNJYWQSYKLBU-UHFFFAOYSA-N
XLogP3.55
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Chlorobenzylthio)-1-methyl-1,2,3,6-tetrahydro-1,3,5-triazine
CID 2806726
6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
CID 2806738
6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine
CID 2806754
4-(4-Chlorobenzylthio)-1-(4-chlorophenethyl)-1,2,3,6-tetrahydro-1,3,5-triazine
CID 44193717
4-(4-Chlorobenzylthio)-1-phenethyl-1,2,3,6-tetrahydro-1,3,5-triazine
CID 44193718
(4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate;perchloric acid
CID 49866160
3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
CID 2806733
2-{[(4-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 413475
2-[(4-Chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride
CID 2806597
3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2806862
1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride
CID 45108826
6-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108828

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 2806860) is 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is CC(C)(C)N1CN=C(SCc2ccc(Cl)cc2)NC1.
What is the InChIKey of 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is GHBNJYWQSYKLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-14(2,3)18-9-16-13(17-10-18)19-8-11-4-6-12(15)7-5-11/h4-7H,8-10H2,1-3H3,(H,16,17).
What are the key properties of 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 297.86 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 2806860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).