2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide

C14H11Br2ClN2OS — CID 103414359

IUPAC2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide
SMILESCOc1cc(Nc2cccc(Cl)c2C(N)=S)c(Br)cc1Br
InChIInChI=1S/C14H11Br2ClN2OS/c1-20-12-6-11(7(15)5-8(12)16)19-10-4-2-3-9(17)13(10)14(18)21/h2-6,19H,1H3,(H2,18,21)
InChIKeyPQRJQZCOJUFQBE-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.25
Rot. Bonds4

About 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide

2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide (PubChem CID 103414359) has the molecular formula C14H11Br2ClN2OS and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide
PubChem CID103414359
Molecular FormulaC14H11Br2ClN2OS
Molecular Weight450.58 g/mol
Exact Mass447.86
IUPAC Name2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide
SMILESCOc1cc(Nc2cccc(Cl)c2C(N)=S)c(Br)cc1Br
InChIInChI=1S/C14H11Br2ClN2OS/c1-20-12-6-11(7(15)5-8(12)16)19-10-4-2-3-9(17)13(10)14(18)21/h2-6,19H,1H3,(H2,18,21)
InChIKeyPQRJQZCOJUFQBE-UHFFFAOYSA-N
XLogP5.25
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 62501918
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414163
2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide
CID 62501088
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide
CID 103292612
2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
CID 114881922
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide
CID 103414374
2,4-dibromo-N-[(2,3-dichlorophenyl)methyl]-5-methoxyaniline
CID 103412160
2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
CID 62501097
2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414153
2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 62501590

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide (CID 103414359) is 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide is COc1cc(Nc2cccc(Cl)c2C(N)=S)c(Br)cc1Br.
What is the InChIKey of 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide?
The InChIKey is PQRJQZCOJUFQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClN2OS/c1-20-12-6-11(7(15)5-8(12)16)19-10-4-2-3-9(17)13(10)14(18)21/h2-6,19H,1H3,(H2,18,21).
What are the key properties of 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide?
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide has a molecular weight of 450.58 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 103414359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).