2-(4-bromophenoxy)benzenecarbothioamide

C13H10BrNOS — CID 28602302

IUPAC2-(4-bromophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccccc1Oc1ccc(Br)cc1
InChIInChI=1S/C13H10BrNOS/c14-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)13(15)17/h1-8H,(H2,15,17)
InChIKeyBORQFTWXFHPDQC-UHFFFAOYSA-N
MW308.20 g/mol
LogP3.88
Rot. Bonds3

About 2-(4-bromophenoxy)benzenecarbothioamide

2-(4-bromophenoxy)benzenecarbothioamide (PubChem CID 28602302) has the molecular formula C13H10BrNOS and a molecular weight of 308.20 g/mol. Its IUPAC name is 2-(4-bromophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)benzenecarbothioamide
PubChem CID28602302
Molecular FormulaC13H10BrNOS
Molecular Weight308.20 g/mol
Exact Mass306.97
IUPAC Name2-(4-bromophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccccc1Oc1ccc(Br)cc1
InChIInChI=1S/C13H10BrNOS/c14-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)13(15)17/h1-8H,(H2,15,17)
InChIKeyBORQFTWXFHPDQC-UHFFFAOYSA-N
XLogP3.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 53.88
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

2-(4-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63519808
2-(4-bromo-3,5-dimethylphenoxy)benzenecarbothioamide
CID 107723349
ethyl 2-(4-bromophenoxy)benzoate
CID 23464800
5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide
CID 114892255
5-bromo-2-(4-propylphenoxy)benzenecarbothioamide
CID 114892261
2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide
CID 28602334
3-bromo-4-(4-bromophenoxy)benzenecarbothioamide
CID 82804773
4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide
CID 62947645
4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 114903631
1-bromo-4-(2-chlorophenoxy)benzene
CID 21454528
5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
CID 114892209
5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
CID 114892206

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)benzenecarbothioamide?
The IUPAC name of 2-(4-bromophenoxy)benzenecarbothioamide (CID 28602302) is 2-(4-bromophenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-(4-bromophenoxy)benzenecarbothioamide?
The canonical SMILES for 2-(4-bromophenoxy)benzenecarbothioamide is NC(=S)c1ccccc1Oc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)benzenecarbothioamide?
The InChIKey is BORQFTWXFHPDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNOS/c14-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)13(15)17/h1-8H,(H2,15,17).
What are the key properties of 2-(4-bromophenoxy)benzenecarbothioamide?
2-(4-bromophenoxy)benzenecarbothioamide has a molecular weight of 308.20 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)benzenecarbothioamide is sourced from PubChem (CID 28602302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).