6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C15H16BrN7S — CID 16575634

IUPAC6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(CSc2nccn2-c2ccc(Br)cc2)n1
InChIInChI=1S/C15H16BrN7S/c1-22(2)14-20-12(19-13(17)21-14)9-24-15-18-7-8-23(15)11-5-3-10(16)4-6-11/h3-8H,9H2,1-2H3,(H2,17,19,20,21)
InChIKeyMGKIASOBBBCXCK-UHFFFAOYSA-N
MW406.31 g/mol
LogP2.76
Rot. Bonds5

About 6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 16575634) has the molecular formula C15H16BrN7S and a molecular weight of 406.31 g/mol. Its IUPAC name is 6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID16575634
Molecular FormulaC15H16BrN7S
Molecular Weight406.31 g/mol
Exact Mass405.04
IUPAC Name6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(CSc2nccn2-c2ccc(Br)cc2)n1
InChIInChI=1S/C15H16BrN7S/c1-22(2)14-20-12(19-13(17)21-14)9-24-15-18-7-8-23(15)11-5-3-10(16)4-6-11/h3-8H,9H2,1-2H3,(H2,17,19,20,21)
InChIKeyMGKIASOBBBCXCK-UHFFFAOYSA-N
XLogP2.76
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 16575634) is 6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is CN(C)c1nc(N)nc(CSc2nccn2-c2ccc(Br)cc2)n1.
What is the InChIKey of 6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is MGKIASOBBBCXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN7S/c1-22(2)14-20-12(19-13(17)21-14)9-24-15-18-7-8-23(15)11-5-3-10(16)4-6-11/h3-8H,9H2,1-2H3,(H2,17,19,20,21).
What are the key properties of 6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 406.31 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 16575634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).