1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide

C24H20N3O2S+ — CID 102320823

IUPAC1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide
SMILESO=C(c1ccccc1)N1CC[N+](C(=O)c2ccccc2)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C24H19N3O2S/c28-23(18-10-4-1-5-11-18)26-16-17-27(24(29)19-12-6-2-7-13-19)22(26)21(30)25-20-14-8-3-9-15-20/h1-15H,16-17H2/p+1
InChIKeyPXSXPMNOXGFUGO-UHFFFAOYSA-O
MW414.51 g/mol
LogP3.83
Rot. Bonds4

About 1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide

1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide (PubChem CID 102320823) has the molecular formula C24H20N3O2S+ and a molecular weight of 414.51 g/mol. Its IUPAC name is 1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide.

Molecular Properties

Compound Name1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide
PubChem CID102320823
Molecular FormulaC24H20N3O2S+
Molecular Weight414.51 g/mol
Exact Mass414.13
IUPAC Name1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide
SMILESO=C(c1ccccc1)N1CC[N+](C(=O)c2ccccc2)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C24H19N3O2S/c28-23(18-10-4-1-5-11-18)26-16-17-27(24(29)19-12-6-2-7-13-19)22(26)21(30)25-20-14-8-3-9-15-20/h1-15H,16-17H2/p+1
InChIKeyPXSXPMNOXGFUGO-UHFFFAOYSA-O
XLogP3.83
TPSA52.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide 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

1-(1-benzoyl-2,3-dihydroindol-6-yl)-3-phenylurea
CID 46384404
1,3-diethyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide
CID 11673348
(3-benzoyl-2-methylidene-1,3-diazinan-1-yl)-phenylmethanone
CID 101497128
N-phenyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044285
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
4-[(4-phenylphenyl)carbamothioyl]benzoic acid
CID 154992313
4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 2460838
N-[4-(azepane-1-carbonyl)phenyl]benzamide
CID 17153241
N-phenyl-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 5101723
1-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-3-(4-chlorophenyl)urea
CID 30372487
N-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]benzamide
CID 55555042
1-benzoyl-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 110298375

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide?
The IUPAC name of 1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide (CID 102320823) is 1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide.
What is the SMILES notation for 1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide?
The canonical SMILES for 1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide is O=C(c1ccccc1)N1CC[N+](C(=O)c2ccccc2)=C1C(=S)Nc1ccccc1.
What is the InChIKey of 1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide?
The InChIKey is PXSXPMNOXGFUGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19N3O2S/c28-23(18-10-4-1-5-11-18)26-16-17-27(24(29)19-12-6-2-7-13-19)22(26)21(30)25-20-14-8-3-9-15-20/h1-15H,16-17H2/p+1.
What are the key properties of 1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide?
1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide has a molecular weight of 414.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzoyl-N-phenyl-4,5-dihydroimidazol-1-ium-2-carbothioamide is sourced from PubChem (CID 102320823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).