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

C12H13FN4OS — CID 106418115

IUPAC3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
SMILESCc1noc(CCNc2ccc(C(N)=S)cc2F)n1
InChIInChI=1S/C12H13FN4OS/c1-7-16-11(18-17-7)4-5-15-10-3-2-8(12(14)19)6-9(10)13/h2-3,6,15H,4-5H2,1H3,(H2,14,19)
InChIKeyKGDAGAMYCANENU-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.81
Rot. Bonds5

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

3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide (PubChem CID 106418115) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
PubChem CID106418115
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
SMILESCc1noc(CCNc2ccc(C(N)=S)cc2F)n1
InChIInChI=1S/C12H13FN4OS/c1-7-16-11(18-17-7)4-5-15-10-3-2-8(12(14)19)6-9(10)13/h2-3,6,15H,4-5H2,1H3,(H2,14,19)
InChIKeyKGDAGAMYCANENU-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-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418110
3-fluoro-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418060
2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418135
3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 56787997
3-fluoro-4-(2-pyridin-4-ylethylamino)benzenecarbothioamide
CID 54944077
5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 103702860
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide
CID 114180408
5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 114186246
4-amino-N,N-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzamide
CID 106414327
4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 114185801
2-N-ethyl-3,5-difluoro-6-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pyridine-2,6-diamine
CID 106424365

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide (CID 106418115) is 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide is Cc1noc(CCNc2ccc(C(N)=S)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide?
The InChIKey is KGDAGAMYCANENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-7-16-11(18-17-7)4-5-15-10-3-2-8(12(14)19)6-9(10)13/h2-3,6,15H,4-5H2,1H3,(H2,14,19).
What are the key properties of 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide?
3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-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 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 106418115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).