4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C27H36N4O2S — CID 17334369

IUPAC4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1
InChIInChI=1S/C27H36N4O2S/c1-19(2)18-24(32)31-16-14-30(15-17-31)23-12-10-22(11-13-23)28-26(34)29-25(33)20-6-8-21(9-7-20)27(3,4)5/h6-13,19H,14-18H2,1-5H3,(H2,28,29,33,34)
InChIKeyZURXLJMKRKOPJV-UHFFFAOYSA-N
MW480.68 g/mol
LogP4.81
Rot. Bonds5

About 4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17334369) has the molecular formula C27H36N4O2S and a molecular weight of 480.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID17334369
Molecular FormulaC27H36N4O2S
Molecular Weight480.68 g/mol
Exact Mass480.26
IUPAC Name4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1
InChIInChI=1S/C27H36N4O2S/c1-19(2)18-24(32)31-16-14-30(15-17-31)23-12-10-22(11-13-23)28-26(34)29-25(33)20-6-8-21(9-7-20)27(3,4)5/h6-13,19H,14-18H2,1-5H3,(H2,28,29,33,34)
InChIKeyZURXLJMKRKOPJV-UHFFFAOYSA-N
XLogP4.81
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 54.81
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 4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-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

3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334288
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334585
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17110031
4-tert-butyl-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 1397200
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
5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17334641
4-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334098
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17334199
(E)-3-(4-chlorophenyl)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17334425
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 1140531

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17334369) is 4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1.
What is the InChIKey of 4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is ZURXLJMKRKOPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2S/c1-19(2)18-24(32)31-16-14-30(15-17-31)23-12-10-22(11-13-23)28-26(34)29-25(33)20-6-8-21(9-7-20)27(3,4)5/h6-13,19H,14-18H2,1-5H3,(H2,28,29,33,34).
What are the key properties of 4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 480.68 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17334369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).