2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid

C17H17FN2O2S — CID 4661982

IUPAC2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C17H17FN2O2S/c18-15-9-5-4-8-14(15)12-20(17(23)19-10-16(21)22)11-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,23)(H,21,22)
InChIKeyJLOGSDADAQGUGE-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.79
Rot. Bonds6

About 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid

2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid (PubChem CID 4661982) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid
PubChem CID4661982
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C17H17FN2O2S/c18-15-9-5-4-8-14(15)12-20(17(23)19-10-16(21)22)11-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,23)(H,21,22)
InChIKeyJLOGSDADAQGUGE-UHFFFAOYSA-N
XLogP2.79
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-{[cyclohexyl(4-fluorobenzyl)amino]carbonothioyl}glycine
CID 3340792
ethyl N-{[benzyl(2-fluorobenzyl)amino]carbonothioyl}glycinate
CID 4185011
N-{[cyclohexyl(2-fluorobenzyl)amino]carbonothioyl}glycine
CID 4219033
N'-allyl-N-benzyl-N-(4-fluorobenzyl)thiourea
CID 4557022
2-{[(Benzylamino)carbonothioyl]amino}butanoic acid
CID 2872157
2-({[Benzylamino]thioxomethyl}amino)acetic acid
CID 2329362
({[(2-Chlorobenzyl)(cyclohexyl)amino]-carbonothioyl}amino)acetic acid
CID 4661980
ethyl N-{[cyclohexyl(2-fluorobenzyl)amino]carbonothioyl}glycinate
CID 4184898
2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
CID 155543840
1-Benzyl-1-[(2-fluorophenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-YL)ethyl]thiourea
CID 4984746
2-({Benzyl[(2-fluorophenyl)methyl]carbamothioyl}amino)-N-[2-(dimethylamino)ethyl]acetamide
CID 4985028
1,3-Dibenzylhexahydropyrimidine-2-carboxylic acid
CID 1277255

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid?
The IUPAC name of 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid (CID 4661982) is 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid.
What is the SMILES notation for 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid?
The canonical SMILES for 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid is O=C(O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F.
What is the InChIKey of 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid?
The InChIKey is JLOGSDADAQGUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c18-15-9-5-4-8-14(15)12-20(17(23)19-10-16(21)22)11-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,23)(H,21,22).
What are the key properties of 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid?
2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid has a molecular weight of 332.40 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid is sourced from PubChem (CID 4661982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).