(E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid

C16H14N2O2S — CID 91687037

IUPAC(E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H14N2O2S/c19-15(20)11-8-12-6-9-14(10-7-12)18-16(21)17-13-4-2-1-3-5-13/h1-11H,(H,19,20)(H2,17,18,21)/b11-8+
InChIKeyYJPDQLQTVGLEGA-DHZHZOJOSA-N
MW298.37 g/mol
LogP3.59
Rot. Bonds4

About (E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid

(E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid (PubChem CID 91687037) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is (E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid
PubChem CID91687037
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name(E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H14N2O2S/c19-15(20)11-8-12-6-9-14(10-7-12)18-16(21)17-13-4-2-1-3-5-13/h1-11H,(H,19,20)(H2,17,18,21)/b11-8+
InChIKeyYJPDQLQTVGLEGA-DHZHZOJOSA-N
XLogP3.59
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic 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-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6308023
1-(4-aminophenyl)-3-[4-[(E)-2-phenylethenyl]phenyl]thiourea
CID 71496267
(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
CID 45387481
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
(E)-3-[4-[(2-fluorobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411613
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid (CID 91687037) is (E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of (E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid?
The InChIKey is YJPDQLQTVGLEGA-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-15(20)11-8-12-6-9-14(10-7-12)18-16(21)17-13-4-2-1-3-5-13/h1-11H,(H,19,20)(H2,17,18,21)/b11-8+.
What are the key properties of (E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid?
(E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid has a molecular weight of 298.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 91687037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).