2-(phenylcarbamothioylamino)pentanedioic acid

C12H14N2O4S — CID 3434960

IUPAC2-(phenylcarbamothioylamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=S)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O4S/c15-10(16)7-6-9(11(17)18)14-12(19)13-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyBKDFTHVYEAKALU-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.29
Rot. Bonds6

About 2-(phenylcarbamothioylamino)pentanedioic acid

2-(phenylcarbamothioylamino)pentanedioic acid (PubChem CID 3434960) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-(phenylcarbamothioylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(phenylcarbamothioylamino)pentanedioic acid
PubChem CID3434960
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-(phenylcarbamothioylamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=S)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O4S/c15-10(16)7-6-9(11(17)18)14-12(19)13-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyBKDFTHVYEAKALU-UHFFFAOYSA-N
XLogP1.29
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenylthiohydantoic acid
CID 3000722
Mip-1095
CID 24957011
5-Oxo-1-phenyl-2-thioxo-4-imidazolidinepropanoic acid
CID 2872155
Mip-1095 i-123
CID 25168442
N-(phenylcarbamothioyl)valine
CID 3724093
(S)-2-(3-((S)-1-Carboxy-5-(3-phenylureido)pentyl)ureido)pentanedioic Acid
CID 24953442
Butanoic acid, 4-(((phenylamino)thioxomethyl)amino)-
CID 2872037
(S)-2-(3-((S)-1-Carboxy-5-(3-(4-fluorophenyl)ureido)pentyl)ureido)pentanedioic Acid
CID 25194656
2-[3-(4-Sulfamoyl-phenyl)-thioureido]-pentanedioic acid
CID 44363519
2-(3-Phenyl-thioureido)-butyric acid
CID 3142090
4-Carbamoyl-2-(3-phenyl-thioureido)-butyric acid
CID 4599302
Mip-1095 i-131
CID 124220556

Frequently Asked Questions

What is the IUPAC name of 2-(phenylcarbamothioylamino)pentanedioic acid?
The IUPAC name of 2-(phenylcarbamothioylamino)pentanedioic acid (CID 3434960) is 2-(phenylcarbamothioylamino)pentanedioic acid.
What is the SMILES notation for 2-(phenylcarbamothioylamino)pentanedioic acid?
The canonical SMILES for 2-(phenylcarbamothioylamino)pentanedioic acid is O=C(O)CCC(NC(=S)Nc1ccccc1)C(=O)O.
What is the InChIKey of 2-(phenylcarbamothioylamino)pentanedioic acid?
The InChIKey is BKDFTHVYEAKALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c15-10(16)7-6-9(11(17)18)14-12(19)13-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)(H,17,18)(H2,13,14,19).
What are the key properties of 2-(phenylcarbamothioylamino)pentanedioic acid?
2-(phenylcarbamothioylamino)pentanedioic acid has a molecular weight of 282.32 g/mol, XLogP of 1.29, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylcarbamothioylamino)pentanedioic acid is sourced from PubChem (CID 3434960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).