2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide

C15H10Br2F3NOS — CID 135964648

IUPAC2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide
SMILESOc1cc(Br)cc(Br)c1C(=S)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10Br2F3NOS/c16-10-5-11(17)13(12(22)6-10)14(23)21-7-8-1-3-9(4-2-8)15(18,19)20/h1-6,22H,7H2,(H,21,23)
InChIKeyRBDLRJOALNAAKS-UHFFFAOYSA-N
MW469.12 g/mol
LogP5.40
Rot. Bonds3

About 2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide

2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide (PubChem CID 135964648) has the molecular formula C15H10Br2F3NOS and a molecular weight of 469.12 g/mol. Its IUPAC name is 2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide
PubChem CID135964648
Molecular FormulaC15H10Br2F3NOS
Molecular Weight469.12 g/mol
Exact Mass466.88
IUPAC Name2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide
SMILESOc1cc(Br)cc(Br)c1C(=S)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10Br2F3NOS/c16-10-5-11(17)13(12(22)6-10)14(23)21-7-8-1-3-9(4-2-8)15(18,19)20/h1-6,22H,7H2,(H,21,23)
InChIKeyRBDLRJOALNAAKS-UHFFFAOYSA-N
XLogP5.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.12
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide?
The IUPAC name of 2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide (CID 135964648) is 2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide.
What is the SMILES notation for 2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide?
The canonical SMILES for 2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide is Oc1cc(Br)cc(Br)c1C(=S)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide?
The InChIKey is RBDLRJOALNAAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2F3NOS/c16-10-5-11(17)13(12(22)6-10)14(23)21-7-8-1-3-9(4-2-8)15(18,19)20/h1-6,22H,7H2,(H,21,23).
What are the key properties of 2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide?
2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide has a molecular weight of 469.12 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide is sourced from PubChem (CID 135964648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).