N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide

C20H23ClN4O2S2 — CID 2944003

IUPACN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccs3)cc2Cl)CC1
InChIInChI=1S/C20H23ClN4O2S2/c1-2-4-18(26)25-10-8-24(9-11-25)16-7-6-14(13-15(16)21)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)
InChIKeyCNONRCPNLMIXAV-UHFFFAOYSA-N
MW451.02 g/mol
LogP3.98
Rot. Bonds5

About N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide

N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 2944003) has the molecular formula C20H23ClN4O2S2 and a molecular weight of 451.02 g/mol. Its IUPAC name is N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID2944003
Molecular FormulaC20H23ClN4O2S2
Molecular Weight451.02 g/mol
Exact Mass450.10
IUPAC NameN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccs3)cc2Cl)CC1
InChIInChI=1S/C20H23ClN4O2S2/c1-2-4-18(26)25-10-8-24(9-11-25)16-7-6-14(13-15(16)21)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)
InChIKeyCNONRCPNLMIXAV-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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]carbamothioyl]thiophene-2-carboxamide
CID 17091966
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
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 17116062
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3450641
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 3322703
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide
CID 17317624
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide
CID 22778247
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17116068
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317643
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide
CID 17317892

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide (CID 2944003) is N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide is CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccs3)cc2Cl)CC1.
What is the InChIKey of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is CNONRCPNLMIXAV-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(13-15(16)21)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-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[4-(4-butanoylpiperazin-1-yl)-3-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-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2944003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).