2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide

C13H9BrClNOS — CID 63520335

IUPAC2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Oc1cccc(Br)c1
InChIInChI=1S/C13H9BrClNOS/c14-8-2-1-3-10(6-8)17-12-7-9(15)4-5-11(12)13(16)18/h1-7H,(H2,16,18)
InChIKeyIVDVPQJWPCZXST-UHFFFAOYSA-N
MW342.65 g/mol
LogP4.53
Rot. Bonds3

About 2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide

2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide (PubChem CID 63520335) has the molecular formula C13H9BrClNOS and a molecular weight of 342.65 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide
PubChem CID63520335
Molecular FormulaC13H9BrClNOS
Molecular Weight342.65 g/mol
Exact Mass340.93
IUPAC Name2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Oc1cccc(Br)c1
InChIInChI=1S/C13H9BrClNOS/c14-8-2-1-3-10(6-8)17-12-7-9(15)4-5-11(12)13(16)18/h1-7H,(H2,16,18)
InChIKeyIVDVPQJWPCZXST-UHFFFAOYSA-N
XLogP4.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.65
LogP ≤ 54.53
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
5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
CID 114892206
2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide
CID 83233048
4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 63520507
5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
CID 63520511
4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide
CID 114903785
4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
CID 63092156
4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide
CID 114903739
4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide
CID 63519659
4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide
CID 63518061
4-methyl-2-(3-methylphenoxy)benzenecarbothioamide
CID 62301443
5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
CID 114892209

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide?
The IUPAC name of 2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide (CID 63520335) is 2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide is NC(=S)c1ccc(Cl)cc1Oc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide?
The InChIKey is IVDVPQJWPCZXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNOS/c14-8-2-1-3-10(6-8)17-12-7-9(15)4-5-11(12)13(16)18/h1-7H,(H2,16,18).
What are the key properties of 2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide?
2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide has a molecular weight of 342.65 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 63520335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).