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

C12H12N2O3S — CID 91682939

IUPAC(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
SMILESCC(=O)NC(=S)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C12H12N2O3S/c1-8(15)13-12(18)14-10-4-2-3-9(7-10)5-6-11(16)17/h2-7H,1H3,(H,16,17)(H2,13,14,15,18)/b6-5+
InChIKeyVXNCYPWXKXFPJH-AATRIKPKSA-N
MW264.31 g/mol
LogP1.62
Rot. Bonds3

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

(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid (PubChem CID 91682939) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is (E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
PubChem CID91682939
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
SMILESCC(=O)NC(=S)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C12H12N2O3S/c1-8(15)13-12(18)14-10-4-2-3-9(7-10)5-6-11(16)17/h2-7H,1H3,(H,16,17)(H2,13,14,15,18)/b6-5+
InChIKeyVXNCYPWXKXFPJH-AATRIKPKSA-N
XLogP1.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.62
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-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682943
(E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91688623
(E)-3-[3-[(2-fluorobenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 91682964
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
CID 960900
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
(E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91687037
3-(3-acetamidophenyl)prop-2-enamide
CID 169482180
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
(E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid
CID 115867128
(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 54788707

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid (CID 91682939) is (E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid is CC(=O)NC(=S)Nc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid?
The InChIKey is VXNCYPWXKXFPJH-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-8(15)13-12(18)14-10-4-2-3-9(7-10)5-6-11(16)17/h2-7H,1H3,(H,16,17)(H2,13,14,15,18)/b6-5+.
What are the key properties of (E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid has a molecular weight of 264.31 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 91682939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).