2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide

C14H11BrClNO2S — CID 81302587

IUPAC2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Oc2cc(Br)ccc2Cl)c1
InChIInChI=1S/C14H11BrClNO2S/c1-18-9-3-4-10(14(17)20)12(7-9)19-13-6-8(15)2-5-11(13)16/h2-7H,1H3,(H2,17,20)
InChIKeyNHVVNKIWFIQZMO-UHFFFAOYSA-N
MW372.67 g/mol
LogP4.54
Rot. Bonds4

About 2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide

2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide (PubChem CID 81302587) has the molecular formula C14H11BrClNO2S and a molecular weight of 372.67 g/mol. Its IUPAC name is 2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide
PubChem CID81302587
Molecular FormulaC14H11BrClNO2S
Molecular Weight372.67 g/mol
Exact Mass370.94
IUPAC Name2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Oc2cc(Br)ccc2Cl)c1
InChIInChI=1S/C14H11BrClNO2S/c1-18-9-3-4-10(14(17)20)12(7-9)19-13-6-8(15)2-5-11(13)16/h2-7H,1H3,(H2,17,20)
InChIKeyNHVVNKIWFIQZMO-UHFFFAOYSA-N
XLogP4.54
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.67
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarboximidamide
CID 81303045
4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide
CID 107658112
4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide
CID 114903785
4-methoxy-2-(2-methylphenoxy)benzenecarbothioamide
CID 81303184
2-(4-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63519808
2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 82826744
2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide
CID 107658141
4-chloro-2-(2-chloro-5-methylphenoxy)benzenecarbothioamide
CID 63520175
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085
2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide
CID 83233048
2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 20990454
2-(2,5-dichlorophenoxy)-4-methoxybenzoic acid
CID 81309612

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide (CID 81302587) is 2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(Oc2cc(Br)ccc2Cl)c1.
What is the InChIKey of 2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide?
The InChIKey is NHVVNKIWFIQZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO2S/c1-18-9-3-4-10(14(17)20)12(7-9)19-13-6-8(15)2-5-11(13)16/h2-7H,1H3,(H2,17,20).
What are the key properties of 2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide?
2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide has a molecular weight of 372.67 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81302587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).