4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate

C14H16N3O3S- — CID 2143475

IUPAC4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate
SMILESC=CCNC(=S)Nc1ccc(NC(=O)CCC(=O)[O-])cc1
InChIInChI=1S/C14H17N3O3S/c1-2-9-15-14(21)17-11-5-3-10(4-6-11)16-12(18)7-8-13(19)20/h2-6H,1,7-9H2,(H,16,18)(H,19,20)(H2,15,17,21)/p-1
InChIKeyKPLRPRCCYIAGKT-UHFFFAOYSA-M
MW306.37 g/mol
LogP0.63
Rot. Bonds7

About 4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate

4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate (PubChem CID 2143475) has the molecular formula C14H16N3O3S- and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate.

Molecular Properties

Compound Name4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate
PubChem CID2143475
Molecular FormulaC14H16N3O3S-
Molecular Weight306.37 g/mol
Exact Mass306.09
IUPAC Name4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate
SMILESC=CCNC(=S)Nc1ccc(NC(=O)CCC(=O)[O-])cc1
InChIInChI=1S/C14H17N3O3S/c1-2-9-15-14(21)17-11-5-3-10(4-6-11)16-12(18)7-8-13(19)20/h2-6H,1,7-9H2,(H,16,18)(H,19,20)(H2,15,17,21)/p-1
InChIKeyKPLRPRCCYIAGKT-UHFFFAOYSA-M
XLogP0.63
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate 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

N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169590
N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169580
N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169537
1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
4-(3-carboxylatopropanoylamino)benzoate
CID 4170871
1-(4-benzylphenyl)-3-prop-2-enylthiourea
CID 78357849
N'-(4-methoxyphenyl)-N-prop-2-enylbutanediamide
CID 3325031
N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 28640054
4-amino-N-[4-(prop-2-enylcarbamoylamino)phenyl]butanamide
CID 119278038
N,N'-bis(4-ethenylphenyl)butanediamide
CID 12519604
1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea
CID 26169463
N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide
CID 121011371

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate?
The IUPAC name of 4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate (CID 2143475) is 4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate.
What is the SMILES notation for 4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate?
The canonical SMILES for 4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate is C=CCNC(=S)Nc1ccc(NC(=O)CCC(=O)[O-])cc1.
What is the InChIKey of 4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate?
The InChIKey is KPLRPRCCYIAGKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N3O3S/c1-2-9-15-14(21)17-11-5-3-10(4-6-11)16-12(18)7-8-13(19)20/h2-6H,1,7-9H2,(H,16,18)(H,19,20)(H2,15,17,21)/p-1.
What are the key properties of 4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate?
4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate has a molecular weight of 306.37 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate is sourced from PubChem (CID 2143475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).