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

C23H18ClN3O2S — CID 17235716

IUPACN-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESO=C(/C=C/c1ccccc1Cl)NC(=S)Nc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18ClN3O2S/c24-20-9-5-4-6-16(20)10-15-21(28)27-23(30)26-19-13-11-18(12-14-19)25-22(29)17-7-2-1-3-8-17/h1-15H,(H,25,29)(H2,26,27,28,30)/b15-10+
InChIKeyYPISTTQIJAVCQM-XNTDXEJSSA-N
MW435.94 g/mol
LogP5.12
Rot. Bonds5

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

N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (PubChem CID 17235716) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
PubChem CID17235716
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC NameN-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESO=C(/C=C/c1ccccc1Cl)NC(=S)Nc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18ClN3O2S/c24-20-9-5-4-6-16(20)10-15-21(28)27-23(30)26-19-13-11-18(12-14-19)25-22(29)17-7-2-1-3-8-17/h1-15H,(H,25,29)(H2,26,27,28,30)/b15-10+
InChIKeyYPISTTQIJAVCQM-XNTDXEJSSA-N
XLogP5.12
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.12
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-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159759
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6133746
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231506
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-phenylbenzamide
CID 4508292
3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508069
(E)-3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6133641
3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide
CID 4509356
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4927313
(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6234645

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (CID 17235716) is N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is O=C(/C=C/c1ccccc1Cl)NC(=S)Nc1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is YPISTTQIJAVCQM-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c24-20-9-5-4-6-16(20)10-15-21(28)27-23(30)26-19-13-11-18(12-14-19)25-22(29)17-7-2-1-3-8-17/h1-15H,(H,25,29)(H2,26,27,28,30)/b15-10+.
What are the key properties of N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 435.94 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 17235716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).