(E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid

C14H16N2O3S — CID 91682943

IUPAC(E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid
SMILESCCCC(=O)NC(=S)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H16N2O3S/c1-2-4-12(17)16-14(20)15-11-6-3-5-10(9-11)7-8-13(18)19/h3,5-9H,2,4H2,1H3,(H,18,19)(H2,15,16,17,20)/b8-7+
InChIKeyUWRPUWRIYNJPIF-BQYQJAHWSA-N
MW292.36 g/mol
LogP2.40
Rot. Bonds5

About (E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid

(E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid (PubChem CID 91682943) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid
PubChem CID91682943
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid
SMILESCCCC(=O)NC(=S)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H16N2O3S/c1-2-4-12(17)16-14(20)15-11-6-3-5-10(9-11)7-8-13(18)19/h3,5-9H,2,4H2,1H3,(H,18,19)(H2,15,16,17,20)/b8-7+
InChIKeyUWRPUWRIYNJPIF-BQYQJAHWSA-N
XLogP2.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91688623
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
(E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 91682964
(E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91688599
N-[(4-anilinophenyl)carbamothioyl]butanamide
CID 916622
(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid
CID 115339757
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 17204726
(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 78971626
(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid
CID 115339673

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid (CID 91682943) is (E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid is CCCC(=O)NC(=S)Nc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid?
The InChIKey is UWRPUWRIYNJPIF-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-4-12(17)16-14(20)15-11-6-3-5-10(9-11)7-8-13(18)19/h3,5-9H,2,4H2,1H3,(H,18,19)(H2,15,16,17,20)/b8-7+.
What are the key properties of (E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 91682943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).