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

C14H12Br2N2S — CID 82805015

IUPAC3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Br)cc1Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C14H12Br2N2S/c1-8-2-4-10(15)7-13(8)18-12-5-3-9(14(17)19)6-11(12)16/h2-7,18H,1H3,(H2,17,19)
InChIKeyXJBBRPRBILVVHG-UHFFFAOYSA-N
MW400.14 g/mol
LogP4.90
Rot. Bonds3

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

3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide (PubChem CID 82805015) has the molecular formula C14H12Br2N2S and a molecular weight of 400.14 g/mol. Its IUPAC name is 3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
PubChem CID82805015
Molecular FormulaC14H12Br2N2S
Molecular Weight400.14 g/mol
Exact Mass397.91
IUPAC Name3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Br)cc1Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C14H12Br2N2S/c1-8-2-4-10(15)7-13(8)18-12-5-3-9(14(17)19)6-11(12)16/h2-7,18H,1H3,(H2,17,19)
InChIKeyXJBBRPRBILVVHG-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

3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
4-(2,4-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519945
3-bromo-4-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 104727258
6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide
CID 43806035
3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635531
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
4-(2,5-dibromoanilino)-3-fluorobenzenecarbothioamide
CID 63519420
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841
3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82804996
3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82786859
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
3-fluoro-4-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 43657808

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide (CID 82805015) is 3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide is Cc1ccc(Br)cc1Nc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide?
The InChIKey is XJBBRPRBILVVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2S/c1-8-2-4-10(15)7-13(8)18-12-5-3-9(14(17)19)6-11(12)16/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide?
3-bromo-4-(5-bromo-2-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 3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 82805015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).