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

C12H13FN4OS — CID 106418026

IUPAC5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
SMILESCc1nc(CCNc2ccc(F)cc2C(N)=S)no1
InChIInChI=1S/C12H13FN4OS/c1-7-16-11(17-18-7)4-5-15-10-3-2-8(13)6-9(10)12(14)19/h2-3,6,15H,4-5H2,1H3,(H2,14,19)
InChIKeyDZLKPZIITDYYQT-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.81
Rot. Bonds5

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

5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide (PubChem CID 106418026) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
PubChem CID106418026
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
SMILESCc1nc(CCNc2ccc(F)cc2C(N)=S)no1
InChIInChI=1S/C12H13FN4OS/c1-7-16-11(17-18-7)4-5-15-10-3-2-8(13)6-9(10)12(14)19/h2-3,6,15H,4-5H2,1H3,(H2,14,19)
InChIKeyDZLKPZIITDYYQT-UHFFFAOYSA-N
XLogP1.81
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.81
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-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418060
5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 63674073
2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673179
5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
CID 55234103
3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418030
2,6-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbothioamide
CID 106418028
5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 106422577
2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide
CID 55234302
5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 55232902
2-amino-5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzamide
CID 106422586
3,5-difluoro-1-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106414003
5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339147

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide (CID 106418026) is 5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide is Cc1nc(CCNc2ccc(F)cc2C(N)=S)no1.
What is the InChIKey of 5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide?
The InChIKey is DZLKPZIITDYYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-7-16-11(17-18-7)4-5-15-10-3-2-8(13)6-9(10)12(14)19/h2-3,6,15H,4-5H2,1H3,(H2,14,19).
What are the key properties of 5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide?
5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide has a molecular weight of 280.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 106418026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).