2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide

C14H12Br2N2OS — CID 107278026

IUPAC2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide
SMILESCOc1cc(Br)cc(Nc2ccc(C(N)=S)c(Br)c2)c1
InChIInChI=1S/C14H12Br2N2OS/c1-19-11-5-8(15)4-10(6-11)18-9-2-3-12(14(17)20)13(16)7-9/h2-7,18H,1H3,(H2,17,20)
InChIKeyYUZIXLJEAXQLQX-UHFFFAOYSA-N
MW416.14 g/mol
LogP4.60
Rot. Bonds4

About 2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide

2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide (PubChem CID 107278026) has the molecular formula C14H12Br2N2OS and a molecular weight of 416.14 g/mol. Its IUPAC name is 2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide
PubChem CID107278026
Molecular FormulaC14H12Br2N2OS
Molecular Weight416.14 g/mol
Exact Mass413.90
IUPAC Name2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide
SMILESCOc1cc(Br)cc(Nc2ccc(C(N)=S)c(Br)c2)c1
InChIInChI=1S/C14H12Br2N2OS/c1-19-11-5-8(15)4-10(6-11)18-9-2-3-12(14(17)20)13(16)7-9/h2-7,18H,1H3,(H2,17,20)
InChIKeyYUZIXLJEAXQLQX-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-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide
CID 107277897
2-bromo-4-(4-bromo-3-fluoroanilino)benzenecarbothioamide
CID 107277888
2-(3-bromoanilino)-4-methoxybenzenecarbothioamide
CID 81306666
5-N-(3-bromo-5-methoxyphenyl)pyridine-2,5-diamine
CID 82857949
5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide
CID 82867984
3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide
CID 82858843
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
2-bromo-4-(3-methoxyphenoxy)benzenecarbothioamide
CID 107278279
4-amino-2-(3-bromo-5-methoxyanilino)-N-methylbenzamide
CID 82859549
5-bromo-2-(3-methoxyanilino)benzenecarbothioamide
CID 114891258
4-bromo-2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 114903440
2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide
CID 107277894

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide (CID 107278026) is 2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide is COc1cc(Br)cc(Nc2ccc(C(N)=S)c(Br)c2)c1.
What is the InChIKey of 2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide?
The InChIKey is YUZIXLJEAXQLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2OS/c1-19-11-5-8(15)4-10(6-11)18-9-2-3-12(14(17)20)13(16)7-9/h2-7,18H,1H3,(H2,17,20).
What are the key properties of 2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide?
2-bromo-4-(3-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-(3-bromo-5-methoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 107278026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).