3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid

C16H15FN2O2S — CID 142012676

IUPAC3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
SMILESNc1ccc(CC(NC(=S)c2ccccc2F)C(=O)O)cc1
InChIInChI=1S/C16H15FN2O2S/c17-13-4-2-1-3-12(13)15(22)19-14(16(20)21)9-10-5-7-11(18)8-6-10/h1-8,14H,9,18H2,(H,19,22)(H,20,21)
InChIKeyRMVYAQUMAKSMHA-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.37
Rot. Bonds5

About 3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid

3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid (PubChem CID 142012676) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
PubChem CID142012676
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
SMILESNc1ccc(CC(NC(=S)c2ccccc2F)C(=O)O)cc1
InChIInChI=1S/C16H15FN2O2S/c17-13-4-2-1-3-12(13)15(22)19-14(16(20)21)9-10-5-7-11(18)8-6-10/h1-8,14H,9,18H2,(H,19,22)(H,20,21)
InChIKeyRMVYAQUMAKSMHA-UHFFFAOYSA-N
XLogP2.37
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
CID 12042605
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
3-(4-aminophenyl)-2-(chloroamino)propanoic acid
CID 174772301
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
2-(carbamoylamino)-3-(4-phenylphenyl)propanoic acid
CID 102401839
N-[2-(4-aminophenyl)ethyl]-2-fluorobenzamide
CID 39359576
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
CID 947568
(2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid
CID 10824922
2-[(2-fluorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 16778206
(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718001
2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid
CID 115452993

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid?
The IUPAC name of 3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid (CID 142012676) is 3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid?
The canonical SMILES for 3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid is Nc1ccc(CC(NC(=S)c2ccccc2F)C(=O)O)cc1.
What is the InChIKey of 3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid?
The InChIKey is RMVYAQUMAKSMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c17-13-4-2-1-3-12(13)15(22)19-14(16(20)21)9-10-5-7-11(18)8-6-10/h1-8,14H,9,18H2,(H,19,22)(H,20,21).
What are the key properties of 3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid?
3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid is sourced from PubChem (CID 142012676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).