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

C14H12Br2N2S — CID 114891146

IUPAC5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2ccc(Br)cc2C(N)=S)c(Br)c1
InChIInChI=1S/C14H12Br2N2S/c1-8-2-4-13(11(16)6-8)18-12-5-3-9(15)7-10(12)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyCTJWHYPWPUZLQE-UHFFFAOYSA-N
MW400.14 g/mol
LogP4.90
Rot. Bonds3

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

5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide (PubChem CID 114891146) has the molecular formula C14H12Br2N2S and a molecular weight of 400.14 g/mol. Its IUPAC name is 5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
PubChem CID114891146
Molecular FormulaC14H12Br2N2S
Molecular Weight400.14 g/mol
Exact Mass397.91
IUPAC Name5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2ccc(Br)cc2C(N)=S)c(Br)c1
InChIInChI=1S/C14H12Br2N2S/c1-8-2-4-13(11(16)6-8)18-12-5-3-9(15)7-10(12)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyCTJWHYPWPUZLQE-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

5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 114892224
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
CID 107574743
2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
CID 107929400
5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586202
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
CID 114891166
5-bromo-2-(4-bromo-2,5-difluoroanilino)benzenecarbothioamide
CID 107612239
5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
CID 114891611
2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide
CID 63672844
3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
CID 82805015

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide (CID 114891146) is 5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide is Cc1ccc(Nc2ccc(Br)cc2C(N)=S)c(Br)c1.
What is the InChIKey of 5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide?
The InChIKey is CTJWHYPWPUZLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2S/c1-8-2-4-13(11(16)6-8)18-12-5-3-9(15)7-10(12)14(17)19/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide?
5-bromo-2-(2-bromo-4-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 5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 114891146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).