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

C18H20BrN3S — CID 150776783

IUPAC6-benzylsulfanyl-3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESBrc1cccc(CCN2CN=C(SCc3ccccc3)NC2)c1
InChIInChI=1S/C18H20BrN3S/c19-17-8-4-7-15(11-17)9-10-22-13-20-18(21-14-22)23-12-16-5-2-1-3-6-16/h1-8,11H,9-10,12-14H2,(H,20,21)
InChIKeyKBAMGLXESQXUFF-UHFFFAOYSA-N
MW390.35 g/mol
LogP4.10
Rot. Bonds5

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

6-benzylsulfanyl-3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 150776783) has the molecular formula C18H20BrN3S and a molecular weight of 390.35 g/mol. Its IUPAC name is 6-benzylsulfanyl-3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-benzylsulfanyl-3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID150776783
Molecular FormulaC18H20BrN3S
Molecular Weight390.35 g/mol
Exact Mass389.06
IUPAC Name6-benzylsulfanyl-3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESBrc1cccc(CCN2CN=C(SCc3ccccc3)NC2)c1
InChIInChI=1S/C18H20BrN3S/c19-17-8-4-7-15(11-17)9-10-22-13-20-18(21-14-22)23-12-16-5-2-1-3-6-16/h1-8,11H,9-10,12-14H2,(H,20,21)
InChIKeyKBAMGLXESQXUFF-UHFFFAOYSA-N
XLogP4.10
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[2-(5-Bromo-2-fluorophenyl)ethyl]-2-methyl-3-(thiolan-2-ylmethyl)guanidine
CID 109664511
1-[2-(3-Bromo-4-fluorophenyl)ethyl]-2-methyl-3-(thiolan-2-ylmethyl)guanidine
CID 109665065
1-[2-(5-Bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine
CID 111344583
1-[2-(5-Bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344953
1-[2-(3-Bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345411
1-[2-(3-Bromo-4-fluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine
CID 111345755
1-[2-(3-Bromo-4-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626034
1-[2-(5-Bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627340
6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
CID 2806760

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-benzylsulfanyl-3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine (CID 150776783) is 6-benzylsulfanyl-3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-benzylsulfanyl-3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-benzylsulfanyl-3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine is Brc1cccc(CCN2CN=C(SCc3ccccc3)NC2)c1.
What is the InChIKey of 6-benzylsulfanyl-3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is KBAMGLXESQXUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3S/c19-17-8-4-7-15(11-17)9-10-22-13-20-18(21-14-22)23-12-16-5-2-1-3-6-16/h1-8,11H,9-10,12-14H2,(H,20,21).
What are the key properties of 6-benzylsulfanyl-3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine?
6-benzylsulfanyl-3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 390.35 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 150776783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).