N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide

C23H26Cl2N4O2S — CID 17116062

IUPACN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)c(Cl)c3)cc2Cl)CC1
InChIInChI=1S/C23H26Cl2N4O2S/c1-3-4-21(30)29-11-9-28(10-12-29)20-8-7-17(14-19(20)25)26-23(32)27-22(31)16-6-5-15(2)18(24)13-16/h5-8,13-14H,3-4,9-12H2,1-2H3,(H2,26,27,31,32)
InChIKeyFVKXDLIZLBIGDS-UHFFFAOYSA-N
MW493.46 g/mol
LogP4.88
Rot. Bonds5

About N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide

N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide (PubChem CID 17116062) has the molecular formula C23H26Cl2N4O2S and a molecular weight of 493.46 g/mol. Its IUPAC name is N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
PubChem CID17116062
Molecular FormulaC23H26Cl2N4O2S
Molecular Weight493.46 g/mol
Exact Mass492.12
IUPAC NameN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)c(Cl)c3)cc2Cl)CC1
InChIInChI=1S/C23H26Cl2N4O2S/c1-3-4-21(30)29-11-9-28(10-12-29)20-8-7-17(14-19(20)25)26-23(32)27-22(31)16-6-5-15(2)18(24)13-16/h5-8,13-14H,3-4,9-12H2,1-2H3,(H2,26,27,31,32)
InChIKeyFVKXDLIZLBIGDS-UHFFFAOYSA-N
XLogP4.88
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 54.88
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

N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17116068
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
CID 17317554
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2944003
5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17317638
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide
CID 22778247
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116013
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide
CID 17110010
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 5177132
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide?
The IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide (CID 17116062) is N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide.
What is the SMILES notation for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide?
The canonical SMILES for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide is CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)c(Cl)c3)cc2Cl)CC1.
What is the InChIKey of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide?
The InChIKey is FVKXDLIZLBIGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O2S/c1-3-4-21(30)29-11-9-28(10-12-29)20-8-7-17(14-19(20)25)26-23(32)27-22(31)16-6-5-15(2)18(24)13-16/h5-8,13-14H,3-4,9-12H2,1-2H3,(H2,26,27,31,32).
What are the key properties of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide?
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide has a molecular weight of 493.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide is sourced from PubChem (CID 17116062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).