1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea

C29H20F2N4O2S — CID 152744628

IUPAC1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea
SMILESO=C(C(=C(O)c1cc(F)cc(F)c1)c1nc2ccc(NC(=S)Nc3ccccc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C29H20F2N4O2S/c30-19-13-18(14-20(31)15-19)27(37)25(26(36)17-7-3-1-4-8-17)28-34-23-12-11-22(16-24(23)35-28)33-29(38)32-21-9-5-2-6-10-21/h1-16,37H,(H,34,35)(H2,32,33,38)
InChIKeyABBXFYWREDASIK-UHFFFAOYSA-N
MW526.57 g/mol
LogP6.96
Rot. Bonds6

About 1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea

1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea (PubChem CID 152744628) has the molecular formula C29H20F2N4O2S and a molecular weight of 526.57 g/mol. Its IUPAC name is 1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea
PubChem CID152744628
Molecular FormulaC29H20F2N4O2S
Molecular Weight526.57 g/mol
Exact Mass526.13
IUPAC Name1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea
SMILESO=C(C(=C(O)c1cc(F)cc(F)c1)c1nc2ccc(NC(=S)Nc3ccccc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C29H20F2N4O2S/c30-19-13-18(14-20(31)15-19)27(37)25(26(36)17-7-3-1-4-8-17)28-34-23-12-11-22(16-24(23)35-28)33-29(38)32-21-9-5-2-6-10-21/h1-16,37H,(H,34,35)(H2,32,33,38)
InChIKeyABBXFYWREDASIK-UHFFFAOYSA-N
XLogP6.96
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea 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

2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one
CID 152755136
1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one
CID 152746057
(E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one
CID 135962001
3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid
CID 152763372
2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 152751441
6-[(2-phenylpyrimidine-5-carbonyl)amino]-1H-benzimidazole-2-carboxylic acid
CID 16665944
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide
CID 135731821
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride
CID 157182034
N-(2-chloro-3H-benzimidazol-5-yl)benzamide
CID 84581019
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea?
The IUPAC name of 1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea (CID 152744628) is 1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea?
The canonical SMILES for 1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea is O=C(C(=C(O)c1cc(F)cc(F)c1)c1nc2ccc(NC(=S)Nc3ccccc3)cc2[nH]1)c1ccccc1.
What is the InChIKey of 1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea?
The InChIKey is ABBXFYWREDASIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N4O2S/c30-19-13-18(14-20(31)15-19)27(37)25(26(36)17-7-3-1-4-8-17)28-34-23-12-11-22(16-24(23)35-28)33-29(38)32-21-9-5-2-6-10-21/h1-16,37H,(H,34,35)(H2,32,33,38).
What are the key properties of 1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea?
1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea has a molecular weight of 526.57 g/mol, XLogP of 6.96, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea is sourced from PubChem (CID 152744628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).