N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide

C18H16ClN3O2S — CID 4507849

IUPACN-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=S)NC(=O)C=Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H16ClN3O2S/c1-12(23)20-14-7-9-15(10-8-14)21-18(25)22-17(24)11-6-13-4-2-3-5-16(13)19/h2-11H,1H3,(H,20,23)(H2,21,22,24,25)
InChIKeyJDZVVWSHHRUWNX-UHFFFAOYSA-N
MW373.87 g/mol
LogP3.82
Rot. Bonds4

About N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide

N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 4507849) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
PubChem CID4507849
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC NameN-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=S)NC(=O)C=Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H16ClN3O2S/c1-12(23)20-14-7-9-15(10-8-14)21-18(25)22-17(24)11-6-13-4-2-3-5-16(13)19/h2-11H,1H3,(H,20,23)(H2,21,22,24,25)
InChIKeyJDZVVWSHHRUWNX-UHFFFAOYSA-N
XLogP3.82
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 53.82
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
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
3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide
CID 4509356
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231506
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
(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6234645
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
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
(E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6233561

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide (CID 4507849) is N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide is CC(=O)Nc1ccc(NC(=S)NC(=O)C=Cc2ccccc2Cl)cc1.
What is the InChIKey of N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is JDZVVWSHHRUWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-12(23)20-14-7-9-15(10-8-14)21-18(25)22-17(24)11-6-13-4-2-3-5-16(13)19/h2-11H,1H3,(H,20,23)(H2,21,22,24,25).
What are the key properties of N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 373.87 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 4507849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).