2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide

C14H11BrClNOS — CID 107278376

IUPAC2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide
SMILESCc1ccc(Oc2ccc(C(N)=S)c(Br)c2)c(Cl)c1
InChIInChI=1S/C14H11BrClNOS/c1-8-2-5-13(12(16)6-8)18-9-3-4-10(14(17)19)11(15)7-9/h2-7H,1H3,(H2,17,19)
InChIKeyXZSURGJFZDMWTI-UHFFFAOYSA-N
MW356.67 g/mol
LogP4.84
Rot. Bonds3

About 2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide

2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide (PubChem CID 107278376) has the molecular formula C14H11BrClNOS and a molecular weight of 356.67 g/mol. Its IUPAC name is 2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide
PubChem CID107278376
Molecular FormulaC14H11BrClNOS
Molecular Weight356.67 g/mol
Exact Mass354.94
IUPAC Name2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide
SMILESCc1ccc(Oc2ccc(C(N)=S)c(Br)c2)c(Cl)c1
InChIInChI=1S/C14H11BrClNOS/c1-8-2-5-13(12(16)6-8)18-9-3-4-10(14(17)19)11(15)7-9/h2-7H,1H3,(H2,17,19)
InChIKeyXZSURGJFZDMWTI-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)benzoic acid
CID 107282511
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085
2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide
CID 107278307
2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide
CID 107535661
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide
CID 107658141
2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide
CID 107278341
2-bromo-4-(2-chloro-5-methylphenoxy)benzoic acid
CID 107282496
2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
CID 107278286
2-chloro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
CID 63518585
2-bromo-4-[(2-ethyl-6-methyl-3-pyridinyl)oxy]benzenecarbothioamide
CID 107278448
2-(3,4-dimethylphenoxy)-4-methylbenzenecarbothioamide
CID 62301441

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide (CID 107278376) is 2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide is Cc1ccc(Oc2ccc(C(N)=S)c(Br)c2)c(Cl)c1.
What is the InChIKey of 2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide?
The InChIKey is XZSURGJFZDMWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNOS/c1-8-2-5-13(12(16)6-8)18-9-3-4-10(14(17)19)11(15)7-9/h2-7H,1H3,(H2,17,19).
What are the key properties of 2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide?
2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide 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 2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 107278376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).