2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C23H28N4O2S — CID 5172948

IUPAC2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)cc3C)cc2)CC1
InChIInChI=1S/C23H28N4O2S/c1-4-21(28)27-13-11-26(12-14-27)19-8-6-18(7-9-19)24-23(30)25-22(29)20-10-5-16(2)15-17(20)3/h5-10,15H,4,11-14H2,1-3H3,(H2,24,25,29,30)
InChIKeyIHWBASLBCGTIOM-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.49
Rot. Bonds4

About 2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 5172948) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID5172948
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)cc3C)cc2)CC1
InChIInChI=1S/C23H28N4O2S/c1-4-21(28)27-13-11-26(12-14-27)19-8-6-18(7-9-19)24-23(30)25-22(29)20-10-5-16(2)15-17(20)3/h5-10,15H,4,11-14H2,1-3H3,(H2,24,25,29,30)
InChIKeyIHWBASLBCGTIOM-UHFFFAOYSA-N
XLogP3.49
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.49
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3732443
2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110015
[4-(4-propanoylpiperazin-1-yl)phenyl]thiourea
CID 50879805
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997
3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5171752
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 3528413
3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 4312093
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 3612009
4-bromo-N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3683149
N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
CID 60593055
4-ethoxy-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 21230245
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 21205662

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 5172948) is 2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)cc3C)cc2)CC1.
What is the InChIKey of 2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is IHWBASLBCGTIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-4-21(28)27-13-11-26(12-14-27)19-8-6-18(7-9-19)24-23(30)25-22(29)20-10-5-16(2)15-17(20)3/h5-10,15H,4,11-14H2,1-3H3,(H2,24,25,29,30).
What are the key properties of 2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 424.57 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 5172948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).