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

C12H16BrN3S — CID 2806760

IUPAC6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
SMILESCCN1CN=C(SCc2ccc(Br)cc2)NC1
InChIInChI=1S/C12H16BrN3S/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)
InChIKeyPWEGALMGXUMFLR-UHFFFAOYSA-N
MW314.25 g/mol
LogP2.88
Rot. Bonds3

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

6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 2806760) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
PubChem CID2806760
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC Name6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
SMILESCCN1CN=C(SCc2ccc(Br)cc2)NC1
InChIInChI=1S/C12H16BrN3S/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)
InChIKeyPWEGALMGXUMFLR-UHFFFAOYSA-N
XLogP2.88
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129275114
6-[(4-bromophenyl)methylsulfanyl]-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129275130
2-[(4-Bromo-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111343871
1-[3-(4-Bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111604417
2-[(4-Bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629018
2-[(4-Bromo-2-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111977618
1-[3-(4-Bromo-2-fluorophenyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 112174947

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine (CID 2806760) is 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine is 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?
The InChIKey is PWEGALMGXUMFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/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).
What are the key properties of 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine?
6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 314.25 g/mol, XLogP of 2.88, 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 is sourced from PubChem (CID 2806760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).