5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide

C14H11BrF2N2S — CID 103586202

IUPAC5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
SMILESCc1cc(F)c(Nc2ccc(Br)cc2C(N)=S)cc1F
InChIInChI=1S/C14H11BrF2N2S/c1-7-4-11(17)13(6-10(7)16)19-12-3-2-8(15)5-9(12)14(18)20/h2-6,19H,1H3,(H2,18,20)
InChIKeyPWUIETUPPGGXAQ-UHFFFAOYSA-N
MW357.22 g/mol
LogP4.41
Rot. Bonds3

About 5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide

5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide (PubChem CID 103586202) has the molecular formula C14H11BrF2N2S and a molecular weight of 357.22 g/mol. Its IUPAC name is 5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
PubChem CID103586202
Molecular FormulaC14H11BrF2N2S
Molecular Weight357.22 g/mol
Exact Mass355.98
IUPAC Name5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
SMILESCc1cc(F)c(Nc2ccc(Br)cc2C(N)=S)cc1F
InChIInChI=1S/C14H11BrF2N2S/c1-7-4-11(17)13(6-10(7)16)19-12-3-2-8(15)5-9(12)14(18)20/h2-6,19H,1H3,(H2,18,20)
InChIKeyPWUIETUPPGGXAQ-UHFFFAOYSA-N
XLogP4.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 54.41
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

5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
CID 107612239
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
CID 114891611
5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
CID 107574743
2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
CID 107929400
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114903557
4-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586198
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
CID 114891166

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide (CID 103586202) is 5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide is Cc1cc(F)c(Nc2ccc(Br)cc2C(N)=S)cc1F.
What is the InChIKey of 5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide?
The InChIKey is PWUIETUPPGGXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2S/c1-7-4-11(17)13(6-10(7)16)19-12-3-2-8(15)5-9(12)14(18)20/h2-6,19H,1H3,(H2,18,20).
What are the key properties of 5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide?
5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide has a molecular weight of 357.22 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 103586202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).