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

C14H20Cl2N3S- — CID 45108832

IUPAC3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
SMILESCC(C)(C)N1CN=C(SCc2ccc(Cl)cc2)NC1.[Cl-]
InChIInChI=1S/C14H20ClN3S.ClH/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);1H/p-1
InChIKeyIUDCMYYZAIBNLD-UHFFFAOYSA-M
MW333.31 g/mol
LogP0.55
Rot. Bonds2

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

3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride (PubChem CID 45108832) has the molecular formula C14H20Cl2N3S- and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride.

Molecular Properties

Compound Name3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
PubChem CID45108832
Molecular FormulaC14H20Cl2N3S-
Molecular Weight333.31 g/mol
Exact Mass332.08
IUPAC Name3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
SMILESCC(C)(C)N1CN=C(SCc2ccc(Cl)cc2)NC1.[Cl-]
InChIInChI=1S/C14H20ClN3S.ClH/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);1H/p-1
InChIKeyIUDCMYYZAIBNLD-UHFFFAOYSA-M
XLogP0.55
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 50.55
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
(3,4-dichlorophenyl)methyl N,N'-dimethylcarbamimidothioate
CID 8866483
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
2-[(4-Chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride
CID 2806597
2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,5-dihydro-1H-imidazol-3-ium chloride
CID 2806609
2-[(4-chlorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride
CID 16667435
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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride?
The IUPAC name of 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride (CID 45108832) is 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride.
What is the SMILES notation for 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride?
The canonical SMILES for 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride is CC(C)(C)N1CN=C(SCc2ccc(Cl)cc2)NC1.[Cl-].
What is the InChIKey of 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride?
The InChIKey is IUDCMYYZAIBNLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20ClN3S.ClH/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);1H/p-1.
What are the key properties of 3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride?
3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride has a molecular weight of 333.31 g/mol, XLogP of 0.55, 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 chloride is sourced from PubChem (CID 45108832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).