3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide

C23H24Cl2N4O2S — CID 4264080

IUPAC3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C23H24Cl2N4O2S/c1-2-22(31)29-13-11-28(12-14-29)19-8-6-18(7-9-19)26-23(32)27-21(30)10-4-16-3-5-17(24)15-20(16)25/h3-10,15H,2,11-14H2,1H3,(H2,26,27,30,32)
InChIKeyGQBGBHWBKGSTIZ-UHFFFAOYSA-N
MW491.44 g/mol
LogP4.58
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide

3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 4264080) has the molecular formula C23H24Cl2N4O2S and a molecular weight of 491.44 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID4264080
Molecular FormulaC23H24Cl2N4O2S
Molecular Weight491.44 g/mol
Exact Mass490.10
IUPAC Name3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C23H24Cl2N4O2S/c1-2-22(31)29-13-11-28(12-14-29)19-8-6-18(7-9-19)26-23(32)27-21(30)10-4-16-3-5-17(24)15-20(16)25/h3-10,15H,2,11-14H2,1H3,(H2,26,27,30,32)
InChIKeyGQBGBHWBKGSTIZ-UHFFFAOYSA-N
XLogP4.58
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 1346256
(E)-3-(4-chlorophenyl)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17334425
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6160851
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17117974
3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3732443
(E)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17317851
[4-(4-propanoylpiperazin-1-yl)phenyl]thiourea
CID 50879805
(E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317402
2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5172948
(E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide
CID 2041498
3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5171752
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 3612009

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide (CID 4264080) is 3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide is CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2)CC1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is GQBGBHWBKGSTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2S/c1-2-22(31)29-13-11-28(12-14-29)19-8-6-18(7-9-19)26-23(32)27-21(30)10-4-16-3-5-17(24)15-20(16)25/h3-10,15H,2,11-14H2,1H3,(H2,26,27,30,32).
What are the key properties of 3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?
3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 491.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4264080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).