[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid

C16H13NOS2 — CID 174939442

IUPAC[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid
SMILESO=C(C=Cc1ccccc1NC(=S)S)c1ccccc1
InChIInChI=1S/C16H13NOS2/c18-15(13-7-2-1-3-8-13)11-10-12-6-4-5-9-14(12)17-16(19)20/h1-11H,(H2,17,19,20)
InChIKeyQZUXVBONVFNOHM-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.21
Rot. Bonds4

About [2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid

[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid (PubChem CID 174939442) has the molecular formula C16H13NOS2 and a molecular weight of 299.42 g/mol. Its IUPAC name is [2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid.

Molecular Properties

Compound Name[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid
PubChem CID174939442
Molecular FormulaC16H13NOS2
Molecular Weight299.42 g/mol
Exact Mass299.04
IUPAC Name[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid
SMILESO=C(C=Cc1ccccc1NC(=S)S)c1ccccc1
InChIInChI=1S/C16H13NOS2/c18-15(13-7-2-1-3-8-13)11-10-12-6-4-5-9-14(12)17-16(19)20/h1-11H,(H2,17,19,20)
InChIKeyQZUXVBONVFNOHM-UHFFFAOYSA-N
XLogP4.21
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic 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

ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate
CID 123146032
3-(2-acetamidophenyl)prop-2-enoic acid
CID 53423741
3-(2-ethenylphenyl)-1-phenylprop-2-en-1-one
CID 68920367
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide
CID 10878239
3-(2,3-dihydroxyphenyl)-1-phenylprop-2-en-1-one;hydrochloride
CID 69039311
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
N-[2-[(E)-2-phenylethenyl]phenyl]ethanethioamide
CID 134891293
(E)-3-(2-methyltellanylphenyl)-1-phenylprop-2-en-1-one
CID 135051772
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
3-[2-(aminomethyl)phenyl]-1-phenylprop-2-en-1-one
CID 174792715
3-(2,3-difluorophenyl)-1-phenylprop-2-en-1-one
CID 72689101

Frequently Asked Questions

What is the IUPAC name of [2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid?
The IUPAC name of [2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid (CID 174939442) is [2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid.
What is the SMILES notation for [2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid?
The canonical SMILES for [2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid is O=C(C=Cc1ccccc1NC(=S)S)c1ccccc1.
What is the InChIKey of [2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid?
The InChIKey is QZUXVBONVFNOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS2/c18-15(13-7-2-1-3-8-13)11-10-12-6-4-5-9-14(12)17-16(19)20/h1-11H,(H2,17,19,20).
What are the key properties of [2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid?
[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid has a molecular weight of 299.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid is sourced from PubChem (CID 174939442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).