(3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid

C14H12Cl2N4O2S — CID 100569059

IUPAC(3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=S)Nc1ncccn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2N4O2S/c15-8-2-3-9(10(16)6-8)11(7-12(21)22)19-14(23)20-13-17-4-1-5-18-13/h1-6,11H,7H2,(H,21,22)(H2,17,18,19,20,23)/t11-/m1/s1
InChIKeyHYISEPNWTODVGN-LLVKDONJSA-N
MW371.25 g/mol
LogP3.29
Rot. Bonds5

About (3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid

(3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid (PubChem CID 100569059) has the molecular formula C14H12Cl2N4O2S and a molecular weight of 371.25 g/mol. Its IUPAC name is (3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
PubChem CID100569059
Molecular FormulaC14H12Cl2N4O2S
Molecular Weight371.25 g/mol
Exact Mass370.01
IUPAC Name(3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=S)Nc1ncccn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2N4O2S/c15-8-2-3-9(10(16)6-8)11(7-12(21)22)19-14(23)20-13-17-4-1-5-18-13/h1-6,11H,7H2,(H,21,22)(H2,17,18,19,20,23)/t11-/m1/s1
InChIKeyHYISEPNWTODVGN-LLVKDONJSA-N
XLogP3.29
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
CID 100569069
(3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid
CID 100571623
3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
CID 133203213
3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 133203238
3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240327
(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
CID 71239914
(3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 100572602
3-(2,4-dichlorophenyl)-3-[(2-phenyl-5-propan-2-yl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 71240211
3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid
CID 71269072
1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea
CID 6977391
N-[1-(2,4-dichlorophenyl)ethyl]pyrimidin-2-amine
CID 43080819
(3S)-3-[[2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
CID 90094287

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid?
The IUPAC name of (3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid (CID 100569059) is (3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid?
The canonical SMILES for (3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid is O=C(O)C[C@@H](NC(=S)Nc1ncccn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid?
The InChIKey is HYISEPNWTODVGN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H12Cl2N4O2S/c15-8-2-3-9(10(16)6-8)11(7-12(21)22)19-14(23)20-13-17-4-1-5-18-13/h1-6,11H,7H2,(H,21,22)(H2,17,18,19,20,23)/t11-/m1/s1.
What are the key properties of (3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid?
(3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid has a molecular weight of 371.25 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid is sourced from PubChem (CID 100569059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).