2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide

C26H18F2N4O2S2 — CID 2196206

IUPAC2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc2cccc(NC(=S)NC(=O)c3ccccc3F)c12)c1ccccc1F
InChIInChI=1S/C26H18F2N4O2S2/c27-18-11-3-1-9-16(18)23(33)31-25(35)29-20-13-5-7-15-8-6-14-21(22(15)20)30-26(36)32-24(34)17-10-2-4-12-19(17)28/h1-14H,(H2,29,31,33,35)(H2,30,32,34,36)
InChIKeyRYNVYOXOHVQBRW-UHFFFAOYSA-N
MW520.59 g/mol
LogP5.37
Rot. Bonds4

About 2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide

2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide (PubChem CID 2196206) has the molecular formula C26H18F2N4O2S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide
PubChem CID2196206
Molecular FormulaC26H18F2N4O2S2
Molecular Weight520.59 g/mol
Exact Mass520.08
IUPAC Name2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc2cccc(NC(=S)NC(=O)c3ccccc3F)c12)c1ccccc1F
InChIInChI=1S/C26H18F2N4O2S2/c27-18-11-3-1-9-16(18)23(33)31-25(35)29-20-13-5-7-15-8-6-14-21(22(15)20)30-26(36)32-24(34)17-10-2-4-12-19(17)28/h1-14H,(H2,29,31,33,35)(H2,30,32,34,36)
InChIKeyRYNVYOXOHVQBRW-UHFFFAOYSA-N
XLogP5.37
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-fluorobenzoyl)carbamothioylamino]benzoate
CID 7316472
2-bromo-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 4577510
2-fluoro-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 833904
N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377
2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1298874
2-fluoro-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 2887415
N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-2-fluorobenzamide
CID 833913
2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4950483
(E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 91682964
2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 4958343
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
CID 888685
N-(cyclohexylcarbamothioyl)-2-fluorobenzamide
CID 4950383

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide (CID 2196206) is 2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc2cccc(NC(=S)NC(=O)c3ccccc3F)c12)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide?
The InChIKey is RYNVYOXOHVQBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O2S2/c27-18-11-3-1-9-16(18)23(33)31-25(35)29-20-13-5-7-15-8-6-14-21(22(15)20)30-26(36)32-24(34)17-10-2-4-12-19(17)28/h1-14H,(H2,29,31,33,35)(H2,30,32,34,36).
What are the key properties of 2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide?
2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide has a molecular weight of 520.59 g/mol, XLogP of 5.37, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide is sourced from PubChem (CID 2196206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).