5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide

C14H12BrNO2S — CID 114892255

IUPAC5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Oc1ccc(CO)cc1
InChIInChI=1S/C14H12BrNO2S/c15-10-3-6-13(12(7-10)14(16)19)18-11-4-1-9(8-17)2-5-11/h1-7,17H,8H2,(H2,16,19)
InChIKeySNUOKPVQCJYVGM-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.37
Rot. Bonds4

About 5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide

5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide (PubChem CID 114892255) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide
PubChem CID114892255
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Oc1ccc(CO)cc1
InChIInChI=1S/C14H12BrNO2S/c15-10-3-6-13(12(7-10)14(16)19)18-11-4-1-9(8-17)2-5-11/h1-7,17H,8H2,(H2,16,19)
InChIKeySNUOKPVQCJYVGM-UHFFFAOYSA-N
XLogP3.37
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(4-propylphenoxy)benzenecarbothioamide
CID 114892261
5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarboximidamide
CID 114893307
[4-(2,4-dibromophenoxy)phenyl]methanol
CID 64720453
4-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarboximidamide
CID 114904864
5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 114892224
5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
CID 114892206
5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
CID 114892209
2-(4-bromophenoxy)benzenecarbothioamide
CID 28602302
[4-(4-bromophenoxy)phenyl]methanol
CID 28946070
5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide
CID 114892303
5-chloro-2-(4-ethylphenoxy)benzenecarbothioamide
CID 63518243
5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 114892189

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide (CID 114892255) is 5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide is NC(=S)c1cc(Br)ccc1Oc1ccc(CO)cc1.
What is the InChIKey of 5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide?
The InChIKey is SNUOKPVQCJYVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c15-10-3-6-13(12(7-10)14(16)19)18-11-4-1-9(8-17)2-5-11/h1-7,17H,8H2,(H2,16,19).
What are the key properties of 5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide?
5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide has a molecular weight of 338.23 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide is sourced from PubChem (CID 114892255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).