2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide

C14H11BrClNOS — CID 107278307

IUPAC2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide
SMILESCc1cc(Oc2ccc(C(N)=S)c(Br)c2)ccc1Cl
InChIInChI=1S/C14H11BrClNOS/c1-8-6-9(3-5-13(8)16)18-10-2-4-11(14(17)19)12(15)7-10/h2-7H,1H3,(H2,17,19)
InChIKeyFZNABCOLKYQBCP-UHFFFAOYSA-N
MW356.67 g/mol
LogP4.84
Rot. Bonds3

About 2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide

2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide (PubChem CID 107278307) has the molecular formula C14H11BrClNOS and a molecular weight of 356.67 g/mol. Its IUPAC name is 2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide
PubChem CID107278307
Molecular FormulaC14H11BrClNOS
Molecular Weight356.67 g/mol
Exact Mass354.94
IUPAC Name2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide
SMILESCc1cc(Oc2ccc(C(N)=S)c(Br)c2)ccc1Cl
InChIInChI=1S/C14H11BrClNOS/c1-8-6-9(3-5-13(8)16)18-10-2-4-11(14(17)19)12(15)7-10/h2-7H,1H3,(H2,17,19)
InChIKeyFZNABCOLKYQBCP-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-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide
CID 107278341
2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
CID 107278286
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarboximidamide
CID 107279532
2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide
CID 107278376
2-bromo-4-(3-methoxyphenoxy)benzenecarbothioamide
CID 107278279
2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide
CID 63519107
2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide
CID 107278297
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085
4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide
CID 81331604
2-bromo-4-(4-butylphenoxy)benzenecarbothioamide
CID 107278415
2-amino-5-(4-chloro-3-methylphenoxy)benzoic acid
CID 60986913

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide (CID 107278307) is 2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide is Cc1cc(Oc2ccc(C(N)=S)c(Br)c2)ccc1Cl.
What is the InChIKey of 2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide?
The InChIKey is FZNABCOLKYQBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNOS/c1-8-6-9(3-5-13(8)16)18-10-2-4-11(14(17)19)12(15)7-10/h2-7H,1H3,(H2,17,19).
What are the key properties of 2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide?
2-bromo-4-(4-chloro-3-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-(4-chloro-3-methylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 107278307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).