2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide

C23H18ClN3O2S — CID 6133746

IUPAC2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
SMILESO=C(/C=C/c1ccccc1Cl)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C23H18ClN3O2S/c24-19-12-6-4-8-16(19)14-15-21(28)27-23(30)26-20-13-7-5-11-18(20)22(29)25-17-9-2-1-3-10-17/h1-15H,(H,25,29)(H2,26,27,28,30)/b15-14+
InChIKeyYSQFXMMVRRRBLG-CCEZHUSRSA-N
MW435.94 g/mol
LogP5.12
Rot. Bonds5

About 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide

2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide (PubChem CID 6133746) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
PubChem CID6133746
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC Name2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
SMILESO=C(/C=C/c1ccccc1Cl)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C23H18ClN3O2S/c24-19-12-6-4-8-16(19)14-15-21(28)27-23(30)26-20-13-7-5-11-18(20)22(29)25-17-9-2-1-3-10-17/h1-15H,(H,25,29)(H2,26,27,28,30)/b15-14+
InChIKeyYSQFXMMVRRRBLG-CCEZHUSRSA-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

2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-phenylbenzamide
CID 4508292
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6122169
2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 92948076
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4938046
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159759
2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4508044
N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4942159
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935572

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
The IUPAC name of 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide (CID 6133746) is 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide.
What is the SMILES notation for 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
The canonical SMILES for 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide is O=C(/C=C/c1ccccc1Cl)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
The InChIKey is YSQFXMMVRRRBLG-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c24-19-12-6-4-8-16(19)14-15-21(28)27-23(30)26-20-13-7-5-11-18(20)22(29)25-17-9-2-1-3-10-17/h1-15H,(H,25,29)(H2,26,27,28,30)/b15-14+.
What are the key properties of 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide 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 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide is sourced from PubChem (CID 6133746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).