4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide

C12H11FN2O2S2 — CID 886336

IUPAC4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)N[C@@H]1CCSC1=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O2S2/c13-8-3-1-7(2-4-8)10(16)15-12(18)14-9-5-6-19-11(9)17/h1-4,9H,5-6H2,(H2,14,15,16,18)/t9-/m1/s1
InChIKeyADAREQPVNRNWRS-SECBINFHSA-N
MW298.36 g/mol
LogP1.46
Rot. Bonds2

About 4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide

4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide (PubChem CID 886336) has the molecular formula C12H11FN2O2S2 and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide
PubChem CID886336
Molecular FormulaC12H11FN2O2S2
Molecular Weight298.36 g/mol
Exact Mass298.02
IUPAC Name4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)N[C@@H]1CCSC1=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FN2O2S2/c13-8-3-1-7(2-4-8)10(16)15-12(18)14-9-5-6-19-11(9)17/h1-4,9H,5-6H2,(H2,14,15,16,18)/t9-/m1/s1
InChIKeyADAREQPVNRNWRS-SECBINFHSA-N
XLogP1.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide
CID 887137
2-(4-fluorophenyl)-N-[(3R)-2-oxothiolan-3-yl]acetamide
CID 798537
N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]furan-2-carboxamide
CID 702120
(3R)-1-(4-fluorobenzoyl)-N-[(3R)-2-oxothiolan-3-yl]piperidine-3-carboxamide
CID 94858015
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
[4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate
CID 807808
4-fluoro-N-(methylcarbamothioyl)benzamide
CID 4948510
4-(4-fluorophenyl)-N-(2-oxothiolan-3-yl)piperazine-1-carboxamide
CID 110184731
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 74226075
3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide
CID 17192160
2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide
CID 743918

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide (CID 886336) is 4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide is O=C(NC(=S)N[C@@H]1CCSC1=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide?
The InChIKey is ADAREQPVNRNWRS-SECBINFHSA-N. The full InChI is InChI=1S/C12H11FN2O2S2/c13-8-3-1-7(2-4-8)10(16)15-12(18)14-9-5-6-19-11(9)17/h1-4,9H,5-6H2,(H2,14,15,16,18)/t9-/m1/s1.
What are the key properties of 4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide?
4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide has a molecular weight of 298.36 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide is sourced from PubChem (CID 886336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).