2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide

C10H8BrFN4S2 — CID 107535424

IUPAC2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide
SMILESCc1nsc(Nc2ccc(C(N)=S)c(Br)c2F)n1
InChIInChI=1S/C10H8BrFN4S2/c1-4-14-10(18-16-4)15-6-3-2-5(9(13)17)7(11)8(6)12/h2-3H,1H3,(H2,13,17)(H,14,15,16)
InChIKeyBHTUSJUWIWCYCN-UHFFFAOYSA-N
MW347.24 g/mol
LogP3.13
Rot. Bonds3

About 2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide

2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide (PubChem CID 107535424) has the molecular formula C10H8BrFN4S2 and a molecular weight of 347.24 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide
PubChem CID107535424
Molecular FormulaC10H8BrFN4S2
Molecular Weight347.24 g/mol
Exact Mass345.94
IUPAC Name2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide
SMILESCc1nsc(Nc2ccc(C(N)=S)c(Br)c2F)n1
InChIInChI=1S/C10H8BrFN4S2/c1-4-14-10(18-16-4)15-6-3-2-5(9(13)17)7(11)8(6)12/h2-3H,1H3,(H2,13,17)(H,14,15,16)
InChIKeyBHTUSJUWIWCYCN-UHFFFAOYSA-N
XLogP3.13
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide
CID 114892111
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
CID 107534614
2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
CID 107535436
2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 107534862
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418135
2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide
CID 107534569
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-bromo-4-(2,3-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 107534627
2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide
CID 107534872

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide (CID 107535424) is 2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide is Cc1nsc(Nc2ccc(C(N)=S)c(Br)c2F)n1.
What is the InChIKey of 2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide?
The InChIKey is BHTUSJUWIWCYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN4S2/c1-4-14-10(18-16-4)15-6-3-2-5(9(13)17)7(11)8(6)12/h2-3H,1H3,(H2,13,17)(H,14,15,16).
What are the key properties of 2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide has a molecular weight of 347.24 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 107535424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).