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

C16H21FN2O2S — CID 4219033

IUPAC2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1
InChIInChI=1S/C16H21FN2O2S/c17-14-9-5-4-6-12(14)11-19(13-7-2-1-3-8-13)16(22)18-10-15(20)21/h4-6,9,13H,1-3,7-8,10-11H2,(H,18,22)(H,20,21)
InChIKeyOJAZSTXXBMAESG-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.92
Rot. Bonds5

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

2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid (PubChem CID 4219033) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid
PubChem CID4219033
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Name2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1
InChIInChI=1S/C16H21FN2O2S/c17-14-9-5-4-6-12(14)11-19(13-7-2-1-3-8-13)16(22)18-10-15(20)21/h4-6,9,13H,1-3,7-8,10-11H2,(H,18,22)(H,20,21)
InChIKeyOJAZSTXXBMAESG-UHFFFAOYSA-N
XLogP2.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.92
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-((((2-Fluorophenyl)methyl)(phenylmethyl)amino)thioxomethyl)glycine
CID 4661982
2-({Cyclohexyl[(2-fluorophenyl)methyl]carbamothioyl}amino)-N-propylacetamide
CID 16193359
2-(Benzylcarbamothioylamino)-3-methylbutanoic acid
CID 2872113
2-{[(Benzylamino)carbonothioyl]amino}butanoic acid
CID 2872157
2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-cyclopropylacetamide
CID 9550028
2-({Cyclohexyl[(4-fluorophenyl)methyl]carbamothioyl}amino)-N-cyclopropylacetamide
CID 9550714
N~1~-(sec-butyl)-N~2~-{[cyclohexyl(2-fluorobenzyl)amino]carbonothioyl}glycinamide
CID 16193358
N-Butyl-2-({cyclohexyl[(2-fluorophenyl)methyl]carbamothioyl}amino)acetamide
CID 16193397
2-({[Benzylamino]thioxomethyl}amino)acetic acid
CID 2329362
({[(2-Chlorobenzyl)(cyclohexyl)amino]-carbonothioyl}amino)acetic acid
CID 4661980

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid?
The IUPAC name of 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid (CID 4219033) is 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid.
What is the SMILES notation for 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid?
The canonical SMILES for 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid is O=C(O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1.
What is the InChIKey of 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid?
The InChIKey is OJAZSTXXBMAESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2S/c17-14-9-5-4-6-12(14)11-19(13-7-2-1-3-8-13)16(22)18-10-15(20)21/h4-6,9,13H,1-3,7-8,10-11H2,(H,18,22)(H,20,21).
What are the key properties of 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid?
2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid has a molecular weight of 324.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetic acid is sourced from PubChem (CID 4219033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).