3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid

C13H18N2O3S — CID 3008622

IUPAC3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid
SMILESCC(C)Oc1ccc(NC(=S)NCCC(=O)O)cc1
InChIInChI=1S/C13H18N2O3S/c1-9(2)18-11-5-3-10(4-6-11)15-13(19)14-8-7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H2,14,15,19)
InChIKeyJEBZOWIEPUJBBY-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.23
Rot. Bonds6

About 3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid

3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid (PubChem CID 3008622) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid
PubChem CID3008622
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid
SMILESCC(C)Oc1ccc(NC(=S)NCCC(=O)O)cc1
InChIInChI=1S/C13H18N2O3S/c1-9(2)18-11-5-3-10(4-6-11)15-13(19)14-8-7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H2,14,15,19)
InChIKeyJEBZOWIEPUJBBY-UHFFFAOYSA-N
XLogP2.23
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid
CID 3008623
3-[(4-ethylphenyl)carbamothioylamino]propanoic acid
CID 3008620
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810
2-[methyl-[(4-propan-2-yloxyphenyl)carbamoyl]amino]acetic acid
CID 43318594
2-[2-[(4-propan-2-yloxyphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463310
N,N'-bis(4-propan-2-yloxyphenyl)butanediamide
CID 17340345
1-methyl-3-(4-propan-2-yloxyphenyl)thiourea
CID 59748887
3-[(4-bromophenyl)carbamoylamino]-N-(4-propan-2-yloxyphenyl)propanamide
CID 55796869
N-(phenylcarbamothioyl)-2-(4-propan-2-yloxyphenyl)acetamide
CID 3799684
1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 58752930
3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 81065816
1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100606891

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid?
The IUPAC name of 3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid (CID 3008622) is 3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid?
The canonical SMILES for 3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid is CC(C)Oc1ccc(NC(=S)NCCC(=O)O)cc1.
What is the InChIKey of 3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid?
The InChIKey is JEBZOWIEPUJBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9(2)18-11-5-3-10(4-6-11)15-13(19)14-8-7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H2,14,15,19).
What are the key properties of 3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid?
3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 3008622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).