4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid

C11H14N2O4S — CID 171878043

IUPAC4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid
SMILESNC(=S)Nc1ccc(C(O)C(O)CC(=O)O)cc1
InChIInChI=1S/C11H14N2O4S/c12-11(18)13-7-3-1-6(2-4-7)10(17)8(14)5-9(15)16/h1-4,8,10,14,17H,5H2,(H,15,16)(H3,12,13,18)
InChIKeyRDKZUOYDVRZYPF-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.21
Rot. Bonds5

About 4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid

4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid (PubChem CID 171878043) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid
PubChem CID171878043
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid
SMILESNC(=S)Nc1ccc(C(O)C(O)CC(=O)O)cc1
InChIInChI=1S/C11H14N2O4S/c12-11(18)13-7-3-1-6(2-4-7)10(17)8(14)5-9(15)16/h1-4,8,10,14,17H,5H2,(H,15,16)(H3,12,13,18)
InChIKeyRDKZUOYDVRZYPF-UHFFFAOYSA-N
XLogP0.21
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-4-[4-(methylamino)phenyl]butanoic acid
CID 171877416
4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanamide
CID 171899571
2-[4-(carbamothioylamino)phenyl]propanoic acid
CID 87347956
ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate
CID 171897779
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878164
[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea
CID 171860379
[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea
CID 171874489
3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886
3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid
CID 171877617
4-(4-fluorosulfonylphenyl)-3,4-dihydroxybutanoic acid
CID 171877991
4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348713
3,4-dihydroxy-4-phenylbutanamide
CID 171898569

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid (CID 171878043) is 4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid is NC(=S)Nc1ccc(C(O)C(O)CC(=O)O)cc1.
What is the InChIKey of 4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid?
The InChIKey is RDKZUOYDVRZYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c12-11(18)13-7-3-1-6(2-4-7)10(17)8(14)5-9(15)16/h1-4,8,10,14,17H,5H2,(H,15,16)(H3,12,13,18).
What are the key properties of 4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid?
4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid has a molecular weight of 270.31 g/mol, XLogP of 0.21, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).