4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide

C14H11BrClNOS — CID 81278085

IUPAC4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
SMILESCc1cc(Oc2ccc(Br)cc2Cl)ccc1C(N)=S
InChIInChI=1S/C14H11BrClNOS/c1-8-6-10(3-4-11(8)14(17)19)18-13-5-2-9(15)7-12(13)16/h2-7H,1H3,(H2,17,19)
InChIKeyJAAWZIQUZDIKGE-UHFFFAOYSA-N
MW356.67 g/mol
LogP4.84
Rot. Bonds3

About 4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide

4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide (PubChem CID 81278085) has the molecular formula C14H11BrClNOS and a molecular weight of 356.67 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
PubChem CID81278085
Molecular FormulaC14H11BrClNOS
Molecular Weight356.67 g/mol
Exact Mass354.94
IUPAC Name4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
SMILESCc1cc(Oc2ccc(Br)cc2Cl)ccc1C(N)=S
InChIInChI=1S/C14H11BrClNOS/c1-8-6-10(3-4-11(8)14(17)19)18-13-5-2-9(15)7-12(13)16/h2-7H,1H3,(H2,17,19)
InChIKeyJAAWZIQUZDIKGE-UHFFFAOYSA-N
XLogP4.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.67
LogP ≤ 54.84
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-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide
CID 107278376
N-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine
CID 63550708
4-(4-bromo-2-chlorophenoxy)benzene-1,2-diamine
CID 106748354
2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide
CID 107278307
4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide
CID 114903785
1-[2-amino-4-(4-bromo-2-chlorophenoxy)phenyl]ethanone
CID 104529281
5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
CID 114892206
4-(2-fluoro-5-methylphenoxy)-2-methylbenzenecarbothioamide
CID 81277338
4-(2,4-difluorophenoxy)-2-methylbenzenecarbothioamide
CID 81277855
4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide
CID 81331604
4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide
CID 112755573
4-(4-bromo-2,5-dichlorophenoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 107658362

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide (CID 81278085) is 4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide is Cc1cc(Oc2ccc(Br)cc2Cl)ccc1C(N)=S.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide?
The InChIKey is JAAWZIQUZDIKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNOS/c1-8-6-10(3-4-11(8)14(17)19)18-13-5-2-9(15)7-12(13)16/h2-7H,1H3,(H2,17,19).
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide?
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide has a molecular weight of 356.67 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81278085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).