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

C14H12Br2N2S — CID 114903416

IUPAC4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide
SMILESCc1cccc(Nc2cc(Br)ccc2C(N)=S)c1Br
InChIInChI=1S/C14H12Br2N2S/c1-8-3-2-4-11(13(8)16)18-12-7-9(15)5-6-10(12)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyAPERVUIRVXLUAX-UHFFFAOYSA-N
MW400.14 g/mol
LogP4.90
Rot. Bonds3

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

4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide (PubChem CID 114903416) has the molecular formula C14H12Br2N2S and a molecular weight of 400.14 g/mol. Its IUPAC name is 4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide
PubChem CID114903416
Molecular FormulaC14H12Br2N2S
Molecular Weight400.14 g/mol
Exact Mass397.91
IUPAC Name4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide
SMILESCc1cccc(Nc2cc(Br)ccc2C(N)=S)c1Br
InChIInChI=1S/C14H12Br2N2S/c1-8-3-2-4-11(13(8)16)18-12-7-9(15)5-6-10(12)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyAPERVUIRVXLUAX-UHFFFAOYSA-N
XLogP4.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.14
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide
CID 114902647
4-bromo-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 114903509
4-bromo-2-(2-methoxyanilino)benzenecarbothioamide
CID 114902588
4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114903557
N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide
CID 107798763
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
CID 114891611
N-(5-bromo-2-carbamothioylphenyl)-2-(2-methylphenyl)acetamide
CID 107798725
5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
CID 107574743
N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide
CID 107798708
4-bromo-2-(2-chloro-4-fluoroanilino)benzenecarbothioamide
CID 114902751

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide (CID 114903416) is 4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide is Cc1cccc(Nc2cc(Br)ccc2C(N)=S)c1Br.
What is the InChIKey of 4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide?
The InChIKey is APERVUIRVXLUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2S/c1-8-3-2-4-11(13(8)16)18-12-7-9(15)5-6-10(12)14(17)19/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide?
4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide has a molecular weight of 400.14 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 114903416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).