N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide

C20H29ClN4O2S — CID 17091965

IUPACN-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide
SMILESCCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H29ClN4O2S/c1-5-6-17(26)25-11-9-24(10-12-25)16-8-7-14(21)13-15(16)22-19(28)23-18(27)20(2,3)4/h7-8,13H,5-6,9-12H2,1-4H3,(H2,22,23,27,28)
InChIKeyNVYFYMITTKHKKM-UHFFFAOYSA-N
MW425.00 g/mol
LogP3.65
Rot. Bonds4

About N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide

N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 17091965) has the molecular formula C20H29ClN4O2S and a molecular weight of 425.00 g/mol. Its IUPAC name is N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide
PubChem CID17091965
Molecular FormulaC20H29ClN4O2S
Molecular Weight425.00 g/mol
Exact Mass424.17
IUPAC NameN-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide
SMILESCCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H29ClN4O2S/c1-5-6-17(26)25-11-9-24(10-12-25)16-8-7-14(21)13-15(16)22-19(28)23-18(27)20(2,3)4/h7-8,13H,5-6,9-12H2,1-4H3,(H2,22,23,27,28)
InChIKeyNVYFYMITTKHKKM-UHFFFAOYSA-N
XLogP3.65
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.00
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide
CID 17091961
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide
CID 17091928
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 17091966
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide
CID 17091941
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 17092277
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-chlorophenyl)acetamide
CID 17091526
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 5041577
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 4287113
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)acetamide
CID 17092273
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-chlorophenoxy)acetamide
CID 17092284
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-methoxyphenoxy)acetamide
CID 17092281

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide (CID 17091965) is N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide is CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)C(C)(C)C)CC1.
What is the InChIKey of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is NVYFYMITTKHKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O2S/c1-5-6-17(26)25-11-9-24(10-12-25)16-8-7-14(21)13-15(16)22-19(28)23-18(27)20(2,3)4/h7-8,13H,5-6,9-12H2,1-4H3,(H2,22,23,27,28).
What are the key properties of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide?
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 425.00 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 17091965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).