2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide

C14H10BrCl2NOS — CID 107658141

IUPAC2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(Oc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C14H10BrCl2NOS/c1-7-2-3-8(14(18)20)12(4-7)19-13-6-10(16)9(15)5-11(13)17/h2-6H,1H3,(H2,18,20)
InChIKeyKKTIGYHONIZXIZ-UHFFFAOYSA-N
MW391.12 g/mol
LogP5.49
Rot. Bonds3

About 2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide

2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide (PubChem CID 107658141) has the molecular formula C14H10BrCl2NOS and a molecular weight of 391.12 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide
PubChem CID107658141
Molecular FormulaC14H10BrCl2NOS
Molecular Weight391.12 g/mol
Exact Mass388.90
IUPAC Name2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(Oc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C14H10BrCl2NOS/c1-7-2-3-8(14(18)20)12(4-7)19-13-6-10(16)9(15)5-11(13)17/h2-6H,1H3,(H2,18,20)
InChIKeyKKTIGYHONIZXIZ-UHFFFAOYSA-N
XLogP5.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.12
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide
CID 107658112
2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarboximidamide
CID 107658488
4-chloro-2-(2-chloro-5-methylphenoxy)benzenecarbothioamide
CID 63520175
4-chloro-2-(2-fluoro-5-methylphenoxy)benzenecarbothioamide
CID 64856176
2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide
CID 107278376
2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide
CID 107535661
2-(2-methoxyphenoxy)-4-methylbenzenecarbothioamide
CID 55057221
2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide
CID 55224434
1-bromo-2,5-dichloro-4-[2-(chloromethyl)-4-methylphenoxy]benzene
CID 114054842
3-(4-bromo-2,5-dichlorophenoxy)pyridine-2-carbothioamide
CID 107658134
4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107658125
4-methyl-2-(3-methylphenoxy)benzenecarbothioamide
CID 62301443

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide?
The IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide (CID 107658141) is 2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)c(Oc2cc(Cl)c(Br)cc2Cl)c1.
What is the InChIKey of 2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide?
The InChIKey is KKTIGYHONIZXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2NOS/c1-7-2-3-8(14(18)20)12(4-7)19-13-6-10(16)9(15)5-11(13)17/h2-6H,1H3,(H2,18,20).
What are the key properties of 2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide?
2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide has a molecular weight of 391.12 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide is sourced from PubChem (CID 107658141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).