2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide

C18H15FN4O2S — CID 17080473

IUPAC2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide
SMILESO=C(Cn1ccc2ccccc21)NNC(=S)NC(=O)c1ccccc1F
InChIInChI=1S/C18H15FN4O2S/c19-14-7-3-2-6-13(14)17(25)20-18(26)22-21-16(24)11-23-10-9-12-5-1-4-8-15(12)23/h1-10H,11H2,(H,21,24)(H2,20,22,25,26)
InChIKeyMCLFGMALSUMCOF-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.12
Rot. Bonds3

About 2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide

2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide (PubChem CID 17080473) has the molecular formula C18H15FN4O2S and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide
PubChem CID17080473
Molecular FormulaC18H15FN4O2S
Molecular Weight370.41 g/mol
Exact Mass370.09
IUPAC Name2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide
SMILESO=C(Cn1ccc2ccccc21)NNC(=S)NC(=O)c1ccccc1F
InChIInChI=1S/C18H15FN4O2S/c19-14-7-3-2-6-13(14)17(25)20-18(26)22-21-16(24)11-23-10-9-12-5-1-4-8-15(12)23/h1-10H,11H2,(H,21,24)(H2,20,22,25,26)
InChIKeyMCLFGMALSUMCOF-UHFFFAOYSA-N
XLogP2.12
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.12
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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Related Compounds

5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-methoxybenzamide
CID 17094705
5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17080503
2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid
CID 17080252
N'-acetyl-2-indol-1-ylacetohydrazide
CID 4587603
N'-(2-indol-1-ylacetyl)-2-phenylacetohydrazide
CID 17080293
2-ethoxy-N'-(2-indol-1-ylacetyl)benzohydrazide
CID 17080340
N'-(2-indol-1-ylacetyl)pyridine-4-carbohydrazide
CID 5116286
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950488
2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4950483
2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4950536
N'-(2-indol-1-ylacetyl)-2,2-diphenylacetohydrazide
CID 17080273
N-[(4-fluorophenyl)methyl]-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide
CID 3336665

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide (CID 17080473) is 2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide is O=C(Cn1ccc2ccccc21)NNC(=S)NC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide?
The InChIKey is MCLFGMALSUMCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2S/c19-14-7-3-2-6-13(14)17(25)20-18(26)22-21-16(24)11-23-10-9-12-5-1-4-8-15(12)23/h1-10H,11H2,(H,21,24)(H2,20,22,25,26).
What are the key properties of 2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide?
2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide has a molecular weight of 370.41 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17080473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).