(E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide

C24H17N3O3S — CID 6128442

IUPAC(E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H17N3O3S/c28-21(14-13-16-7-2-1-3-8-16)26-24(31)25-17-9-6-10-18(15-17)27-22(29)19-11-4-5-12-20(19)23(27)30/h1-15H,(H2,25,26,28,31)/b14-13+
InChIKeyVYDBUGFFLYKBCP-BUHFOSPRSA-N
MW427.49 g/mol
LogP4.01
Rot. Bonds4

About (E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 6128442) has the molecular formula C24H17N3O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is (E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
PubChem CID6128442
Molecular FormulaC24H17N3O3S
Molecular Weight427.49 g/mol
Exact Mass427.10
IUPAC Name(E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H17N3O3S/c28-21(14-13-16-7-2-1-3-8-16)26-24(31)25-17-9-6-10-18(15-17)27-22(29)19-11-4-5-12-20(19)23(27)30/h1-15H,(H2,25,26,28,31)/b14-13+
InChIKeyVYDBUGFFLYKBCP-BUHFOSPRSA-N
XLogP4.01
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 56507958
(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 54788707
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
(E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 56507188
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148
(E)-3-(2,6-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
CID 56507424
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 26159883
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
(E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17142289
1,3-dioxo-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-2-[3-[[3-[(E)-3-phenylprop-2-enoyl]phenyl]carbamoyl]phenyl]isoindole-5-carboxamide
CID 6072018

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide (CID 6128442) is (E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is VYDBUGFFLYKBCP-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H17N3O3S/c28-21(14-13-16-7-2-1-3-8-16)26-24(31)25-17-9-6-10-18(15-17)27-22(29)19-11-4-5-12-20(19)23(27)30/h1-15H,(H2,25,26,28,31)/b14-13+.
What are the key properties of (E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 427.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 6128442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).