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

C12H12BrFN4OS — CID 106418135

IUPAC2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
SMILESCc1noc(CCNc2ccc(C(N)=S)c(Br)c2F)n1
InChIInChI=1S/C12H12BrFN4OS/c1-6-17-9(19-18-6)4-5-16-8-3-2-7(12(15)20)10(13)11(8)14/h2-3,16H,4-5H2,1H3,(H2,15,20)
InChIKeyXSABCDGNKJDOGW-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.57
Rot. Bonds5

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

2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide (PubChem CID 106418135) has the molecular formula C12H12BrFN4OS and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
PubChem CID106418135
Molecular FormulaC12H12BrFN4OS
Molecular Weight359.22 g/mol
Exact Mass357.99
IUPAC Name2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
SMILESCc1noc(CCNc2ccc(C(N)=S)c(Br)c2F)n1
InChIInChI=1S/C12H12BrFN4OS/c1-6-17-9(19-18-6)4-5-16-8-3-2-7(12(15)20)10(13)11(8)14/h2-3,16H,4-5H2,1H3,(H2,15,20)
InChIKeyXSABCDGNKJDOGW-UHFFFAOYSA-N
XLogP2.57
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.57
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

3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418115
3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418110
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
CID 106339106
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 114185801
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 106418125
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
CID 106010367
3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 56787997
2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide
CID 107535424
2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 107535134
5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 103702860

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide (CID 106418135) is 2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide is Cc1noc(CCNc2ccc(C(N)=S)c(Br)c2F)n1.
What is the InChIKey of 2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide?
The InChIKey is XSABCDGNKJDOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4OS/c1-6-17-9(19-18-6)4-5-16-8-3-2-7(12(15)20)10(13)11(8)14/h2-3,16H,4-5H2,1H3,(H2,15,20).
What are the key properties of 2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide has a molecular weight of 359.22 g/mol, XLogP of 2.57, 5 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-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 106418135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).