N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide

C20H20ClFN4O2S — CID 22780176

IUPACN-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
SMILESCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3F)cc2Cl)CC1
InChIInChI=1S/C20H20ClFN4O2S/c1-13(27)25-8-10-26(11-9-25)18-7-6-14(12-16(18)21)23-20(29)24-19(28)15-4-2-3-5-17(15)22/h2-7,12H,8-11H2,1H3,(H2,23,24,28,29)
InChIKeyVZWMLMQLLRDQLA-UHFFFAOYSA-N
MW434.92 g/mol
LogP3.27
Rot. Bonds3

About N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide

N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide (PubChem CID 22780176) has the molecular formula C20H20ClFN4O2S and a molecular weight of 434.92 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
PubChem CID22780176
Molecular FormulaC20H20ClFN4O2S
Molecular Weight434.92 g/mol
Exact Mass434.10
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
SMILESCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3F)cc2Cl)CC1
InChIInChI=1S/C20H20ClFN4O2S/c1-13(27)25-8-10-26(11-9-25)18-7-6-14(12-16(18)21)23-20(29)24-19(28)15-4-2-3-5-17(15)22/h2-7,12H,8-11H2,1H3,(H2,23,24,28,29)
InChIKeyVZWMLMQLLRDQLA-UHFFFAOYSA-N
XLogP3.27
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.27
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

2-fluoro-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 17091797
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylbenzamide
CID 1395474
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17317556
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 17116163
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17116190
5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3282884
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17116177
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17116179
2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913835

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide (CID 22780176) is N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide is CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3F)cc2Cl)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide?
The InChIKey is VZWMLMQLLRDQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S/c1-13(27)25-8-10-26(11-9-25)18-7-6-14(12-16(18)21)23-20(29)24-19(28)15-4-2-3-5-17(15)22/h2-7,12H,8-11H2,1H3,(H2,23,24,28,29).
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide?
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide has a molecular weight of 434.92 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 22780176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).