N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide

C13H13FN4O2S — CID 81288497

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2c(C(N)=S)cnn2C)ccc1F
InChIInChI=1S/C13H13FN4O2S/c1-18-12(8(6-16-18)11(15)21)17-13(19)7-3-4-9(14)10(5-7)20-2/h3-6H,1-2H3,(H2,15,21)(H,17,19)
InChIKeyANUBPTPRMJEAOY-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.45
Rot. Bonds4

About N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide (PubChem CID 81288497) has the molecular formula C13H13FN4O2S and a molecular weight of 308.34 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide
PubChem CID81288497
Molecular FormulaC13H13FN4O2S
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2c(C(N)=S)cnn2C)ccc1F
InChIInChI=1S/C13H13FN4O2S/c1-18-12(8(6-16-18)11(15)21)17-13(19)7-3-4-9(14)10(5-7)20-2/h3-6H,1-2H3,(H2,15,21)(H,17,19)
InChIKeyANUBPTPRMJEAOY-UHFFFAOYSA-N
XLogP1.45
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide (CID 81288497) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide is COc1cc(C(=O)Nc2c(C(N)=S)cnn2C)ccc1F.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide?
The InChIKey is ANUBPTPRMJEAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S/c1-18-12(8(6-16-18)11(15)21)17-13(19)7-3-4-9(14)10(5-7)20-2/h3-6H,1-2H3,(H2,15,21)(H,17,19).
What are the key properties of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide has a molecular weight of 308.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-fluoro-3-methoxybenzamide is sourced from PubChem (CID 81288497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).