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

C20H23ClN4O2S2 — CID 17091966

IUPACN-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccs2)CC1
InChIInChI=1S/C20H23ClN4O2S2/c1-2-4-18(26)25-10-8-24(9-11-25)16-7-6-14(21)13-15(16)22-20(28)23-19(27)17-5-3-12-29-17/h3,5-7,12-13H,2,4,8-11H2,1H3,(H2,22,23,27,28)
InChIKeyRRDDJNKUMMENBW-UHFFFAOYSA-N
MW451.02 g/mol
LogP3.98
Rot. Bonds5

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

N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 17091966) has the molecular formula C20H23ClN4O2S2 and a molecular weight of 451.02 g/mol. Its IUPAC name is N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID17091966
Molecular FormulaC20H23ClN4O2S2
Molecular Weight451.02 g/mol
Exact Mass450.10
IUPAC NameN-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccs2)CC1
InChIInChI=1S/C20H23ClN4O2S2/c1-2-4-18(26)25-10-8-24(9-11-25)16-7-6-14(21)13-15(16)22-20(28)23-19(27)17-5-3-12-29-17/h3,5-7,12-13H,2,4,8-11H2,1H3,(H2,22,23,27,28)
InChIKeyRRDDJNKUMMENBW-UHFFFAOYSA-N
XLogP3.98
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.02
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2944003
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide
CID 17091928
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide
CID 17091961
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 17091965
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide
CID 17091941
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-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-chlorophenyl)acetamide
CID 17091526
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17116228
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17091564
N-[(5-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 4937653
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 3619816

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide (CID 17091966) is N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide is CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccs2)CC1.
What is the InChIKey of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is RRDDJNKUMMENBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S2/c1-2-4-18(26)25-10-8-24(9-11-25)16-7-6-14(21)13-15(16)22-20(28)23-19(27)17-5-3-12-29-17/h3,5-7,12-13H,2,4,8-11H2,1H3,(H2,22,23,27,28).
What are the key properties of N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 451.02 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 17091966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).