4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine

C11H15BrN6S2 — CID 56654545

IUPAC4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCSc1nc(NCc2cnc(Br)s2)nc(NC(C)C)n1
InChIInChI=1S/C11H15BrN6S2/c1-6(2)15-10-16-9(17-11(18-10)19-3)14-5-7-4-13-8(12)20-7/h4,6H,5H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyRQGYBHKDJFIXKA-UHFFFAOYSA-N
MW375.32 g/mol
LogP3.24
Rot. Bonds6

About 4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine

4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine (PubChem CID 56654545) has the molecular formula C11H15BrN6S2 and a molecular weight of 375.32 g/mol. Its IUPAC name is 4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
PubChem CID56654545
Molecular FormulaC11H15BrN6S2
Molecular Weight375.32 g/mol
Exact Mass374.00
IUPAC Name4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCSc1nc(NCc2cnc(Br)s2)nc(NC(C)C)n1
InChIInChI=1S/C11H15BrN6S2/c1-6(2)15-10-16-9(17-11(18-10)19-3)14-5-7-4-13-8(12)20-7/h4,6H,5H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyRQGYBHKDJFIXKA-UHFFFAOYSA-N
XLogP3.24
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine (CID 56654545) is 4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine is CSc1nc(NCc2cnc(Br)s2)nc(NC(C)C)n1.
What is the InChIKey of 4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is RQGYBHKDJFIXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN6S2/c1-6(2)15-10-16-9(17-11(18-10)19-3)14-5-7-4-13-8(12)20-7/h4,6H,5H2,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 375.32 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-bromo-1,3-thiazol-5-yl)methyl]-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 56654545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).