3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid

C15H14ClN3O2S — CID 133203238

IUPAC3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
SMILESO=C(O)CC(NC(=S)Nc1ccncc1)c1cccc(Cl)c1
InChIInChI=1S/C15H14ClN3O2S/c16-11-3-1-2-10(8-11)13(9-14(20)21)19-15(22)18-12-4-6-17-7-5-12/h1-8,13H,9H2,(H,20,21)(H2,17,18,19,22)
InChIKeyANTZNPJJRITCCM-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.24
Rot. Bonds5

About 3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid

3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid (PubChem CID 133203238) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
PubChem CID133203238
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
SMILESO=C(O)CC(NC(=S)Nc1ccncc1)c1cccc(Cl)c1
InChIInChI=1S/C15H14ClN3O2S/c16-11-3-1-2-10(8-11)13(9-14(20)21)19-15(22)18-12-4-6-17-7-5-12/h1-8,13H,9H2,(H,20,21)(H2,17,18,19,22)
InChIKeyANTZNPJJRITCCM-UHFFFAOYSA-N
XLogP3.24
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 100572602
(3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 100569200
(3S)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid
CID 100572027
(3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid
CID 100572032
3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 133203234
3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid
CID 112509587
(3S)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
CID 100569069
(3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
CID 100569059
3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 133203574
(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
CID 97324068
3-chloro-N-pyridin-4-ylbenzamide
CID 849128
(3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid
CID 100570419

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid (CID 133203238) is 3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid is O=C(O)CC(NC(=S)Nc1ccncc1)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid?
The InChIKey is ANTZNPJJRITCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c16-11-3-1-2-10(8-11)13(9-14(20)21)19-15(22)18-12-4-6-17-7-5-12/h1-8,13H,9H2,(H,20,21)(H2,17,18,19,22).
What are the key properties of 3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid?
3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid has a molecular weight of 335.82 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid is sourced from PubChem (CID 133203238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).