(6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione

C20H23BrN2O2S — CID 27269576

IUPAC(6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione
SMILESCc1cc(N2C(=S)NC(C)(C)C[C@]2(C)c2ccc(O)cc2O)ccc1Br
InChIInChI=1S/C20H23BrN2O2S/c1-12-9-13(5-8-16(12)21)23-18(26)22-19(2,3)11-20(23,4)15-7-6-14(24)10-17(15)25/h5-10,24-25H,11H2,1-4H3,(H,22,26)/t20-/m1/s1
InChIKeyNQSSGIRYLZCZDC-HXUWFJFHSA-N
MW435.39 g/mol
LogP4.95
Rot. Bonds2

About (6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione

(6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione (PubChem CID 27269576) has the molecular formula C20H23BrN2O2S and a molecular weight of 435.39 g/mol. Its IUPAC name is (6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione.

Molecular Properties

Compound Name(6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione
PubChem CID27269576
Molecular FormulaC20H23BrN2O2S
Molecular Weight435.39 g/mol
Exact Mass434.07
IUPAC Name(6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione
SMILESCc1cc(N2C(=S)NC(C)(C)C[C@]2(C)c2ccc(O)cc2O)ccc1Br
InChIInChI=1S/C20H23BrN2O2S/c1-12-9-13(5-8-16(12)21)23-18(26)22-19(2,3)11-20(23,4)15-7-6-14(24)10-17(15)25/h5-10,24-25H,11H2,1-4H3,(H,22,26)/t20-/m1/s1
InChIKeyNQSSGIRYLZCZDC-HXUWFJFHSA-N
XLogP4.95
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione?
The IUPAC name of (6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione (CID 27269576) is (6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione.
What is the SMILES notation for (6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione?
The canonical SMILES for (6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione is Cc1cc(N2C(=S)NC(C)(C)C[C@]2(C)c2ccc(O)cc2O)ccc1Br.
What is the InChIKey of (6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione?
The InChIKey is NQSSGIRYLZCZDC-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23BrN2O2S/c1-12-9-13(5-8-16(12)21)23-18(26)22-19(2,3)11-20(23,4)15-7-6-14(24)10-17(15)25/h5-10,24-25H,11H2,1-4H3,(H,22,26)/t20-/m1/s1.
What are the key properties of (6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione?
(6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione has a molecular weight of 435.39 g/mol, XLogP of 4.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(4-bromo-3-methylphenyl)-6-(2,4-dihydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione is sourced from PubChem (CID 27269576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).