3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C22H26N4O2S — CID 3732443

IUPAC3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(C)c3)cc2)CC1
InChIInChI=1S/C22H26N4O2S/c1-3-20(27)26-13-11-25(12-14-26)19-9-7-18(8-10-19)23-22(29)24-21(28)17-6-4-5-16(2)15-17/h4-10,15H,3,11-14H2,1-2H3,(H2,23,24,28,29)
InChIKeyUDLIIVSNOKFKJJ-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.18
Rot. Bonds4

About 3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3732443) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID3732443
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(C)c3)cc2)CC1
InChIInChI=1S/C22H26N4O2S/c1-3-20(27)26-13-11-25(12-14-26)19-9-7-18(8-10-19)23-22(29)24-21(28)17-6-4-5-16(2)15-17/h4-10,15H,3,11-14H2,1-2H3,(H2,23,24,28,29)
InChIKeyUDLIIVSNOKFKJJ-UHFFFAOYSA-N
XLogP3.18
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.18
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'}

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Related Compounds

2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5172948
3-methyl-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318233
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 3738760
3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5171752
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3712243
2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110015
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-bromobenzamide
CID 17317366
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3-methylbenzamide
CID 112502797
[4-(4-propanoylpiperazin-1-yl)phenyl]thiourea
CID 50879805
4-ethoxy-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 21230245
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide
CID 17110010
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17334222

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 3732443) is 3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(C)c3)cc2)CC1.
What is the InChIKey of 3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is UDLIIVSNOKFKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-3-20(27)26-13-11-25(12-14-26)19-9-7-18(8-10-19)23-22(29)24-21(28)17-6-4-5-16(2)15-17/h4-10,15H,3,11-14H2,1-2H3,(H2,23,24,28,29).
What are the key properties of 3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 410.54 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3732443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).