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

C18H25ClN4O2S — CID 17091961

IUPACN-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide
SMILESCCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)CC)CC1
InChIInChI=1S/C18H25ClN4O2S/c1-3-5-17(25)23-10-8-22(9-11-23)15-7-6-13(19)12-14(15)20-18(26)21-16(24)4-2/h6-7,12H,3-5,8-11H2,1-2H3,(H2,20,21,24,26)
InChIKeyMSBMHQCFUZZGLK-UHFFFAOYSA-N
MW396.94 g/mol
LogP3.01
Rot. Bonds5

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

N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide (PubChem CID 17091961) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide
PubChem CID17091961
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC NameN-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide
SMILESCCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)CC)CC1
InChIInChI=1S/C18H25ClN4O2S/c1-3-5-17(25)23-10-8-22(9-11-23)15-7-6-13(19)12-14(15)20-18(26)21-16(24)4-2/h6-7,12H,3-5,8-11H2,1-2H3,(H2,20,21,24,26)
InChIKeyMSBMHQCFUZZGLK-UHFFFAOYSA-N
XLogP3.01
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 53.01
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]-2,2-dimethylpropanamide
CID 17091965
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide
CID 17091928
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 5041577
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-chlorophenyl)acetamide
CID 17091526
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 4287113
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
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
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 3930296
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide?
The IUPAC name of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide (CID 17091961) is N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide?
The canonical SMILES for N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide is CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)CC)CC1.
What is the InChIKey of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide?
The InChIKey is MSBMHQCFUZZGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S/c1-3-5-17(25)23-10-8-22(9-11-23)15-7-6-13(19)12-14(15)20-18(26)21-16(24)4-2/h6-7,12H,3-5,8-11H2,1-2H3,(H2,20,21,24,26).
What are the key properties of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide?
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide has a molecular weight of 396.94 g/mol, XLogP of 3.01, 5 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]propanamide is sourced from PubChem (CID 17091961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).