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

C12H16Br2N3S- — CID 45108488

IUPAC6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide
SMILESCCN1CN=C(SCc2ccc(Br)cc2)NC1.[Br-]
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/p-1
InChIKeyDLUBIPJSPCVTEO-UHFFFAOYSA-M
MW394.16 g/mol
LogP-0.12
Rot. Bonds3

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

6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide (PubChem CID 45108488) has the molecular formula C12H16Br2N3S- and a molecular weight of 394.16 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide.

Molecular Properties

Compound Name6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide
PubChem CID45108488
Molecular FormulaC12H16Br2N3S-
Molecular Weight394.16 g/mol
Exact Mass391.94
IUPAC Name6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide
SMILESCCN1CN=C(SCc2ccc(Br)cc2)NC1.[Br-]
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/p-1
InChIKeyDLUBIPJSPCVTEO-UHFFFAOYSA-M
XLogP-0.12
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.16
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide?
The IUPAC name of 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide (CID 45108488) is 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide.
What is the SMILES notation for 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide?
The canonical SMILES for 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide is CCN1CN=C(SCc2ccc(Br)cc2)NC1.[Br-].
What is the InChIKey of 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide?
The InChIKey is DLUBIPJSPCVTEO-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide?
6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide has a molecular weight of 394.16 g/mol, XLogP of -0.12, 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 bromide is sourced from PubChem (CID 45108488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).