2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide

C14H12BrClN2OS — CID 63518556

IUPAC2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide
SMILESCOc1ccc(Br)cc1Nc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C14H12BrClN2OS/c1-19-13-5-2-8(15)6-12(13)18-11-4-3-9(16)7-10(11)14(17)20/h2-7,18H,1H3,(H2,17,20)
InChIKeyZTFQEPUPGRLKIT-UHFFFAOYSA-N
MW371.69 g/mol
LogP4.49
Rot. Bonds4

About 2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide

2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide (PubChem CID 63518556) has the molecular formula C14H12BrClN2OS and a molecular weight of 371.69 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide
PubChem CID63518556
Molecular FormulaC14H12BrClN2OS
Molecular Weight371.69 g/mol
Exact Mass369.95
IUPAC Name2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide
SMILESCOc1ccc(Br)cc1Nc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C14H12BrClN2OS/c1-19-13-5-2-8(15)6-12(13)18-11-4-3-9(16)7-10(11)14(17)20/h2-7,18H,1H3,(H2,17,20)
InChIKeyZTFQEPUPGRLKIT-UHFFFAOYSA-N
XLogP4.49
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.69
LogP ≤ 54.49
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

5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
4-(5-chloro-2-methoxyanilino)-2,3-difluorobenzenecarbothioamide
CID 107934397
5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
4-bromo-2-(2-methoxyanilino)benzenecarbothioamide
CID 114902588
4-(5-chloro-2-methoxyanilino)-2-fluorobenzenecarbothioamide
CID 115367799
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide
CID 114903572
2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide
CID 63519582
4-bromo-2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 114903440
5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide
CID 62495055
5-amino-2-(5-bromo-2-methoxyanilino)-3-chlorobenzamide
CID 107195194

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide?
The IUPAC name of 2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide (CID 63518556) is 2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide is COc1ccc(Br)cc1Nc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide?
The InChIKey is ZTFQEPUPGRLKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2OS/c1-19-13-5-2-8(15)6-12(13)18-11-4-3-9(16)7-10(11)14(17)20/h2-7,18H,1H3,(H2,17,20).
What are the key properties of 2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide?
2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide has a molecular weight of 371.69 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide is sourced from PubChem (CID 63518556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).