2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide

C17H11FN2O3S — CID 934228

IUPAC2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccccc1F
InChIInChI=1S/C17H11FN2O3S/c18-13-4-2-1-3-12(13)16(22)20-17(24)19-11-6-7-14-10(9-11)5-8-15(21)23-14/h1-9H,(H2,19,20,22,24)
InChIKeySYHSUBPZDGVDHC-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.06
Rot. Bonds2

About 2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide

2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide (PubChem CID 934228) has the molecular formula C17H11FN2O3S and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
PubChem CID934228
Molecular FormulaC17H11FN2O3S
Molecular Weight342.35 g/mol
Exact Mass342.05
IUPAC Name2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccccc1F
InChIInChI=1S/C17H11FN2O3S/c18-13-4-2-1-3-12(13)16(22)20-17(24)19-11-6-7-14-10(9-11)5-8-15(21)23-14/h1-9H,(H2,19,20,22,24)
InChIKeySYHSUBPZDGVDHC-UHFFFAOYSA-N
XLogP3.06
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide
CID 2958923
N-((2-oxo-2H-chromen-6-yl)carbamothioyl)acetamide
CID 945468
N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 1348809
3-methoxy-N-[[(2-oxo-1-benzopyran-6-yl)amino]-sulfanylidenemethyl]benzamide
CID 2005948
4-methoxy-N-((2-oxo-2H-chromen-6-yl)carbamothioyl)benzamide
CID 2012106
3-ethoxy-N-(phenylcarbamothioyl)benzamide
CID 883514
1-(2-Oxo-2H-chromene-3-carbonyl)-3-(3-methylphenyl)thiourea (2a)
CID 18884892
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
CID 888685
4-Methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
CID 1304219
2,4-dimethyl-N-({[4-(2-oxo-2H-chromen-3-yl)phenyl]amino}carbonothioyl)benzamide
CID 2200235
3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 2284329

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide (CID 934228) is 2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
The InChIKey is SYHSUBPZDGVDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O3S/c18-13-4-2-1-3-12(13)16(22)20-17(24)19-11-6-7-14-10(9-11)5-8-15(21)23-14/h1-9H,(H2,19,20,22,24).
What are the key properties of 2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide has a molecular weight of 342.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide is sourced from PubChem (CID 934228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).