N-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide

C12H10FN3O2S — CID 55057681

IUPACN-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(C(N)=S)c2)on1
InChIInChI=1S/C12H10FN3O2S/c1-6-4-10(18-16-6)12(17)15-7-2-3-9(13)8(5-7)11(14)19/h2-5H,1H3,(H2,14,19)(H,15,17)
InChIKeyRYROCJKJSMBMJX-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.01
Rot. Bonds3

About N-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide

N-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 55057681) has the molecular formula C12H10FN3O2S and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID55057681
Molecular FormulaC12H10FN3O2S
Molecular Weight279.30 g/mol
Exact Mass279.05
IUPAC NameN-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(C(N)=S)c2)on1
InChIInChI=1S/C12H10FN3O2S/c1-6-4-10(18-16-6)12(17)15-7-2-3-9(13)8(5-7)11(14)19/h2-5H,1H3,(H2,14,19)(H,15,17)
InChIKeyRYROCJKJSMBMJX-UHFFFAOYSA-N
XLogP2.01
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamoylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 21432228
N-(3-carbamothioyl-4-fluorophenyl)-2-methylfuran-3-carboxamide
CID 62318069
N-(3-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16606648
3-methyl-N-(4-methylsulfanylphenyl)-1,2-oxazole-5-carboxamide
CID 16880199
N-[4-(aminomethyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 104954922
N-(3-carbamothioyl-4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55057585
N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66129104
N-(3-carbamothioyl-4-fluorophenyl)-2,4-difluorobenzamide
CID 62317895
N-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 107468485
N-(3-carbamothioyl-4-fluorophenyl)-5-ethylthiophene-2-carboxamide
CID 62317186
N-(4-benzamidophenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 43911460
2-bromo-N-(3-carbamothioyl-4-fluorophenyl)benzamide
CID 62318065

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide (CID 55057681) is N-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)Nc2ccc(F)c(C(N)=S)c2)on1.
What is the InChIKey of N-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is RYROCJKJSMBMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2S/c1-6-4-10(18-16-6)12(17)15-7-2-3-9(13)8(5-7)11(14)19/h2-5H,1H3,(H2,14,19)(H,15,17).
What are the key properties of N-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide?
N-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioyl-4-fluorophenyl)-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 55057681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).