3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide

C23H17ClFN3O2S — CID 26159759

IUPAC3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
SMILESO=C(/C=C/c1ccccc1Cl)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C23H17ClFN3O2S/c24-20-7-2-1-4-15(20)8-13-21(29)28-23(31)27-19-6-3-5-16(14-19)22(30)26-18-11-9-17(25)10-12-18/h1-14H,(H,26,30)(H2,27,28,29,31)/b13-8+
InChIKeyULSOTSAKYWVAIL-MDWZMJQESA-N
MW453.93 g/mol
LogP5.26
Rot. Bonds5

About 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide

3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide (PubChem CID 26159759) has the molecular formula C23H17ClFN3O2S and a molecular weight of 453.93 g/mol. Its IUPAC name is 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
PubChem CID26159759
Molecular FormulaC23H17ClFN3O2S
Molecular Weight453.93 g/mol
Exact Mass453.07
IUPAC Name3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
SMILESO=C(/C=C/c1ccccc1Cl)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C23H17ClFN3O2S/c24-20-7-2-1-4-15(20)8-13-21(29)28-23(31)27-19-6-3-5-16(14-19)22(30)26-18-11-9-17(25)10-12-18/h1-14H,(H,26,30)(H2,27,28,29,31)/b13-8+
InChIKeyULSOTSAKYWVAIL-MDWZMJQESA-N
XLogP5.26
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4927313
(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 926900
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
(E)-3-(2-chlorophenyl)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17169990
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
CID 17194880
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6133746
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-phenylbenzamide
CID 4508292
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 26159911

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide (CID 26159759) is 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide is O=C(/C=C/c1ccccc1Cl)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide?
The InChIKey is ULSOTSAKYWVAIL-MDWZMJQESA-N. The full InChI is InChI=1S/C23H17ClFN3O2S/c24-20-7-2-1-4-15(20)8-13-21(29)28-23(31)27-19-6-3-5-16(14-19)22(30)26-18-11-9-17(25)10-12-18/h1-14H,(H,26,30)(H2,27,28,29,31)/b13-8+.
What are the key properties of 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide?
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide has a molecular weight of 453.93 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 26159759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).