2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide

C14H12Br2N2OS — CID 107277897

IUPAC2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide
SMILESCOc1ccc(Br)c(Nc2ccc(C(N)=S)c(Br)c2)c1
InChIInChI=1S/C14H12Br2N2OS/c1-19-9-3-5-11(15)13(7-9)18-8-2-4-10(14(17)20)12(16)6-8/h2-7,18H,1H3,(H2,17,20)
InChIKeyQCXJHEYAOXOJCK-UHFFFAOYSA-N
MW416.14 g/mol
LogP4.60
Rot. Bonds4

About 2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide

2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide (PubChem CID 107277897) has the molecular formula C14H12Br2N2OS and a molecular weight of 416.14 g/mol. Its IUPAC name is 2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide
PubChem CID107277897
Molecular FormulaC14H12Br2N2OS
Molecular Weight416.14 g/mol
Exact Mass413.90
IUPAC Name2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide
SMILESCOc1ccc(Br)c(Nc2ccc(C(N)=S)c(Br)c2)c1
InChIInChI=1S/C14H12Br2N2OS/c1-19-9-3-5-11(15)13(7-9)18-8-2-4-10(14(17)20)12(16)6-8/h2-7,18H,1H3,(H2,17,20)
InChIKeyQCXJHEYAOXOJCK-UHFFFAOYSA-N
XLogP4.60
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.14
LogP ≤ 54.60
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-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide
CID 107635649
2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide
CID 107278026
2-(3-bromoanilino)-4-methoxybenzenecarbothioamide
CID 81306666
4-methoxy-2-(4-methylanilino)benzenecarbothioamide
CID 81306668
2-bromo-4-(3-methoxyphenoxy)benzenecarbothioamide
CID 107278279
2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide
CID 81306064
2-bromo-4-(4-bromo-3-fluoroanilino)benzenecarbothioamide
CID 107277888
4-bromo-2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 114903440
2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide
CID 82867658
2-bromo-4-(2-iodoanilino)benzenecarbothioamide
CID 107277329
2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide
CID 107277851
2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide
CID 107277202

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide (CID 107277897) is 2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide is COc1ccc(Br)c(Nc2ccc(C(N)=S)c(Br)c2)c1.
What is the InChIKey of 2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide?
The InChIKey is QCXJHEYAOXOJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2OS/c1-19-9-3-5-11(15)13(7-9)18-8-2-4-10(14(17)20)12(16)6-8/h2-7,18H,1H3,(H2,17,20).
What are the key properties of 2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide?
2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide has a molecular weight of 416.14 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 107277897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).