3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid

C15H16N4O2S2 — CID 133203213

IUPAC3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
SMILESCSc1ccc(C(CC(=O)O)NC(=S)Nc2ncccn2)cc1
InChIInChI=1S/C15H16N4O2S2/c1-23-11-5-3-10(4-6-11)12(9-13(20)21)18-15(22)19-14-16-7-2-8-17-14/h2-8,12H,9H2,1H3,(H,20,21)(H2,16,17,18,19,22)
InChIKeyYMWOWNYGPYDKFH-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.70
Rot. Bonds6

About 3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid

3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid (PubChem CID 133203213) has the molecular formula C15H16N4O2S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
PubChem CID133203213
Molecular FormulaC15H16N4O2S2
Molecular Weight348.45 g/mol
Exact Mass348.07
IUPAC Name3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
SMILESCSc1ccc(C(CC(=O)O)NC(=S)Nc2ncccn2)cc1
InChIInChI=1S/C15H16N4O2S2/c1-23-11-5-3-10(4-6-11)12(9-13(20)21)18-15(22)19-14-16-7-2-8-17-14/h2-8,12H,9H2,1H3,(H,20,21)(H2,16,17,18,19,22)
InChIKeyYMWOWNYGPYDKFH-UHFFFAOYSA-N
XLogP2.70
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 133203574
(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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 133203569
3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 133203234
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589
N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 94448615
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylsulfanylphenyl)propanoic acid
CID 7158628
(3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid
CID 100570419
3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
CID 120530265
(3S)-3-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]carbamothioylamino]-3-(4-fluorophenyl)propanoic acid
CID 100571301

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid?
The IUPAC name of 3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid (CID 133203213) is 3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid is CSc1ccc(C(CC(=O)O)NC(=S)Nc2ncccn2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid?
The InChIKey is YMWOWNYGPYDKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S2/c1-23-11-5-3-10(4-6-11)12(9-13(20)21)18-15(22)19-14-16-7-2-8-17-14/h2-8,12H,9H2,1H3,(H,20,21)(H2,16,17,18,19,22).
What are the key properties of 3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid?
3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid has a molecular weight of 348.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid is sourced from PubChem (CID 133203213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).