2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide

C13H8BrClFNOS — CID 83233048

IUPAC2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C13H8BrClFNOS/c14-10-6-8(2-4-11(10)16)18-12-5-7(15)1-3-9(12)13(17)19/h1-6H,(H2,17,19)
InChIKeyVWKYHLPNNFBSSZ-UHFFFAOYSA-N
MW360.64 g/mol
LogP4.67
Rot. Bonds3

About 2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide

2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide (PubChem CID 83233048) has the molecular formula C13H8BrClFNOS and a molecular weight of 360.64 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide
PubChem CID83233048
Molecular FormulaC13H8BrClFNOS
Molecular Weight360.64 g/mol
Exact Mass358.92
IUPAC Name2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Oc1ccc(F)c(Br)c1
InChIInChI=1S/C13H8BrClFNOS/c14-10-6-8(2-4-11(10)16)18-12-5-7(15)1-3-9(12)13(17)19/h1-6H,(H2,17,19)
InChIKeyVWKYHLPNNFBSSZ-UHFFFAOYSA-N
XLogP4.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 54.67
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-(3-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63520335
4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide
CID 114903785
4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
CID 63092156
4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide
CID 63519659
2-(3-bromo-4-fluorophenoxy)-4-methylbenzamide
CID 83233548
4-chloro-2-(2-fluoro-5-methylphenoxy)benzenecarbothioamide
CID 64856176
4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 63520507
5-amino-2-(3-bromo-4-fluorophenoxy)benzamide
CID 83234649
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 63094186
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
4-bromo-2-(3-bromo-4-fluorophenoxy)benzoic acid
CID 83234465

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide?
The IUPAC name of 2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide (CID 83233048) is 2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide is NC(=S)c1ccc(Cl)cc1Oc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide?
The InChIKey is VWKYHLPNNFBSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFNOS/c14-10-6-8(2-4-11(10)16)18-12-5-7(15)1-3-9(12)13(17)19/h1-6H,(H2,17,19).
What are the key properties of 2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide?
2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide has a molecular weight of 360.64 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 83233048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).