4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide

C14H12FN3O3S — CID 5088667

IUPAC4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide
SMILESCc1occc1C(=O)NNC(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H12FN3O3S/c1-8-11(6-7-21-8)13(20)17-18-14(22)16-12(19)9-2-4-10(15)5-3-9/h2-7H,1H3,(H,17,20)(H2,16,18,19,22)
InChIKeyIIPZPUQKAWEQCJ-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.68
Rot. Bonds2

About 4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide

4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide (PubChem CID 5088667) has the molecular formula C14H12FN3O3S and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide
PubChem CID5088667
Molecular FormulaC14H12FN3O3S
Molecular Weight321.33 g/mol
Exact Mass321.06
IUPAC Name4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide
SMILESCc1occc1C(=O)NNC(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H12FN3O3S/c1-8-11(6-7-21-8)13(20)17-18-14(22)16-12(19)9-2-4-10(15)5-3-9/h2-7H,1H3,(H,17,20)(H2,16,18,19,22)
InChIKeyIIPZPUQKAWEQCJ-UHFFFAOYSA-N
XLogP1.68
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide (CID 5088667) is 4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide is Cc1occc1C(=O)NNC(=S)NC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide?
The InChIKey is IIPZPUQKAWEQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3S/c1-8-11(6-7-21-8)13(20)17-18-14(22)16-12(19)9-2-4-10(15)5-3-9/h2-7H,1H3,(H,17,20)(H2,16,18,19,22).
What are the key properties of 4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide?
4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide has a molecular weight of 321.33 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 5088667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).