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

C14H13BrN2OS — CID 82867903

IUPAC2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
SMILESCOc1cc(Nc2ccccc2C(N)=S)ccc1Br
InChIInChI=1S/C14H13BrN2OS/c1-18-13-8-9(6-7-11(13)15)17-12-5-3-2-4-10(12)14(16)19/h2-8,17H,1H3,(H2,16,19)
InChIKeyBWTAPWNEJFPNQU-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.84
Rot. Bonds4

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

2-(4-bromo-3-methoxyanilino)benzenecarbothioamide (PubChem CID 82867903) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 2-(4-bromo-3-methoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
PubChem CID82867903
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
SMILESCOc1cc(Nc2ccccc2C(N)=S)ccc1Br
InChIInChI=1S/C14H13BrN2OS/c1-18-13-8-9(6-7-11(13)15)17-12-5-3-2-4-10(12)14(16)19/h2-8,17H,1H3,(H2,16,19)
InChIKeyBWTAPWNEJFPNQU-UHFFFAOYSA-N
XLogP3.84
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.84
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

4-bromo-2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 114903440
2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide
CID 82867658
2-(4-bromo-3-methoxyanilino)pyridine-3-carbothioamide
CID 82867163
4-amino-2-(4-bromo-3-methoxyanilino)benzamide
CID 82858027
2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
CID 55154327
4-bromo-2-(4-fluoro-3-methoxyanilino)benzenecarbothioamide
CID 114903572
2-amino-5-(4-bromo-3-methoxyanilino)benzamide
CID 82859808
3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide
CID 82867417
2-(2,6-dibromoanilino)benzenecarbothioamide
CID 107600507
1-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 82858496
4-bromo-2-(2-methoxyanilino)benzenecarbothioamide
CID 114902588
2-amino-3-(3,4-dimethoxyanilino)benzamide
CID 115544343

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methoxyanilino)benzenecarbothioamide?
The IUPAC name of 2-(4-bromo-3-methoxyanilino)benzenecarbothioamide (CID 82867903) is 2-(4-bromo-3-methoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 2-(4-bromo-3-methoxyanilino)benzenecarbothioamide?
The canonical SMILES for 2-(4-bromo-3-methoxyanilino)benzenecarbothioamide is COc1cc(Nc2ccccc2C(N)=S)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methoxyanilino)benzenecarbothioamide?
The InChIKey is BWTAPWNEJFPNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-18-13-8-9(6-7-11(13)15)17-12-5-3-2-4-10(12)14(16)19/h2-8,17H,1H3,(H2,16,19).
What are the key properties of 2-(4-bromo-3-methoxyanilino)benzenecarbothioamide?
2-(4-bromo-3-methoxyanilino)benzenecarbothioamide has a molecular weight of 337.24 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 82867903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).