6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide

C12H17Br2N3S — CID 2806759

IUPAC6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide
SMILESBr.CCN1CN=C(SCc2ccc(Br)cc2)NC1
InChIInChI=1S/C12H16BrN3S.BrH/c1-2-16-8-14-12(15-9-16)17-7-10-3-5-11(13)6-4-10;/h3-6H,2,7-9H2,1H3,(H,14,15);1H
InChIKeyDLUBIPJSPCVTEO-UHFFFAOYSA-N
MW395.16 g/mol
LogP3.46
Rot. Bonds3

About 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide

6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide (PubChem CID 2806759) has the molecular formula C12H17Br2N3S and a molecular weight of 395.16 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide.

Molecular Properties

Compound Name6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide
PubChem CID2806759
Molecular FormulaC12H17Br2N3S
Molecular Weight395.16 g/mol
Exact Mass392.95
IUPAC Name6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide
SMILESBr.CCN1CN=C(SCc2ccc(Br)cc2)NC1
InChIInChI=1S/C12H16BrN3S.BrH/c1-2-16-8-14-12(15-9-16)17-7-10-3-5-11(13)6-4-10;/h3-6H,2,7-9H2,1H3,(H,14,15);1H
InChIKeyDLUBIPJSPCVTEO-UHFFFAOYSA-N
XLogP3.46
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.16
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide with MolForge

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Related Compounds

(4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 4585844
3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
CID 2806733
2-{[(4-bromophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 1711664
3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2806734
6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129275077
6-[(4-bromophenyl)methylsulfanyl]-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129275130
1-[3-(4-Bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111604417
1-[3-(4-Bromo-2-fluorophenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 112174947
6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
CID 2806760
6-[(3-bromophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine
CID 32231390
3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108481
6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide
CID 45108488

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide?
The IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide (CID 2806759) is 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide.
What is the SMILES notation for 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide?
The canonical SMILES for 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide is Br.CCN1CN=C(SCc2ccc(Br)cc2)NC1.
What is the InChIKey of 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide?
The InChIKey is DLUBIPJSPCVTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S.BrH/c1-2-16-8-14-12(15-9-16)17-7-10-3-5-11(13)6-4-10;/h3-6H,2,7-9H2,1H3,(H,14,15);1H.
What are the key properties of 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide?
6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide has a molecular weight of 395.16 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide is sourced from PubChem (CID 2806759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).