N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide

C22H24Cl2N4O2S — CID 17091928

IUPACN-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide
SMILESCCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H24Cl2N4O2S/c1-2-4-20(29)28-11-9-27(10-12-28)19-8-7-17(24)14-18(19)25-22(31)26-21(30)15-5-3-6-16(23)13-15/h3,5-8,13-14H,2,4,9-12H2,1H3,(H2,25,26,30,31)
InChIKeyKOGMMWHNMFFQST-UHFFFAOYSA-N
MW479.43 g/mol
LogP4.57
Rot. Bonds5

About N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide

N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide (PubChem CID 17091928) has the molecular formula C22H24Cl2N4O2S and a molecular weight of 479.43 g/mol. Its IUPAC name is N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide
PubChem CID17091928
Molecular FormulaC22H24Cl2N4O2S
Molecular Weight479.43 g/mol
Exact Mass478.10
IUPAC NameN-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide
SMILESCCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H24Cl2N4O2S/c1-2-4-20(29)28-11-9-27(10-12-28)19-8-7-17(24)14-18(19)25-22(31)26-21(30)15-5-3-6-16(23)13-15/h3,5-8,13-14H,2,4,9-12H2,1H3,(H2,25,26,30,31)
InChIKeyKOGMMWHNMFFQST-UHFFFAOYSA-N
XLogP4.57
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 54.57
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]-3,5-dichloro-4-methoxybenzamide
CID 17091941
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide
CID 17091961
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 17091966
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 17091965
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 3590129
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 3619816
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17091564
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4291948
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 17116062
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-chlorophenyl)acetamide
CID 17091526

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide?
The IUPAC name of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide (CID 17091928) is N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide.
What is the SMILES notation for N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide?
The canonical SMILES for N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide is CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide?
The InChIKey is KOGMMWHNMFFQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2S/c1-2-4-20(29)28-11-9-27(10-12-28)19-8-7-17(24)14-18(19)25-22(31)26-21(30)15-5-3-6-16(23)13-15/h3,5-8,13-14H,2,4,9-12H2,1H3,(H2,25,26,30,31).
What are the key properties of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide?
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide has a molecular weight of 479.43 g/mol, XLogP of 4.57, 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]-3-chlorobenzamide is sourced from PubChem (CID 17091928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).