3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide

C14H11BrFNOS — CID 24694639

IUPAC3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(COc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H11BrFNOS/c15-12-7-11(16)4-5-13(12)18-8-9-2-1-3-10(6-9)14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyZJWDZCIVUWKFDA-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.80
Rot. Bonds4

About 3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide

3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide (PubChem CID 24694639) has the molecular formula C14H11BrFNOS and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide
PubChem CID24694639
Molecular FormulaC14H11BrFNOS
Molecular Weight340.22 g/mol
Exact Mass338.97
IUPAC Name3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(COc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H11BrFNOS/c15-12-7-11(16)4-5-13(12)18-8-9-2-1-3-10(6-9)14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyZJWDZCIVUWKFDA-UHFFFAOYSA-N
XLogP3.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide
CID 82827382
3-[(2-fluorophenoxy)methyl]benzenecarbothioamide
CID 24707271
4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
CID 63881141
2-bromo-1-[(3-chlorophenyl)methoxy]-4-fluorobenzene
CID 28548362
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
4-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24526653
3-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]benzenecarbothioamide
CID 107743137
3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
CID 107712511
3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide
CID 60801950
3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide
CID 43554777
2-bromo-1-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzene
CID 55219072
3-[(2-bromo-4-methylphenoxy)methyl]benzamide
CID 28602474

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide (CID 24694639) is 3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide is NC(=S)c1cccc(COc2ccc(F)cc2Br)c1.
What is the InChIKey of 3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide?
The InChIKey is ZJWDZCIVUWKFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNOS/c15-12-7-11(16)4-5-13(12)18-8-9-2-1-3-10(6-9)14(17)19/h1-7H,8H2,(H2,17,19).
What are the key properties of 3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide?
3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide has a molecular weight of 340.22 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 24694639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).