N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide

C21H22ClFN4O2S — CID 17110010

IUPACN-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(F)c3)cc2Cl)CC1
InChIInChI=1S/C21H22ClFN4O2S/c1-2-19(28)27-10-8-26(9-11-27)18-7-6-16(13-17(18)22)24-21(30)25-20(29)14-4-3-5-15(23)12-14/h3-7,12-13H,2,8-11H2,1H3,(H2,24,25,29,30)
InChIKeyUGUMGOSMZFIWMH-UHFFFAOYSA-N
MW448.95 g/mol
LogP3.66
Rot. Bonds4

About N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide

N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide (PubChem CID 17110010) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide
PubChem CID17110010
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC NameN-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(F)c3)cc2Cl)CC1
InChIInChI=1S/C21H22ClFN4O2S/c1-2-19(28)27-10-8-26(9-11-27)18-7-6-16(13-17(18)22)24-21(30)25-20(29)14-4-3-5-15(23)12-14/h3-7,12-13H,2,8-11H2,1H3,(H2,24,25,29,30)
InChIKeyUGUMGOSMZFIWMH-UHFFFAOYSA-N
XLogP3.66
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.66
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

4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2281641
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
CID 17317554
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide
CID 17116278
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116013
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-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17317558
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 17116062
3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22777943
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17116068

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide?
The IUPAC name of N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide (CID 17110010) is N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide?
The canonical SMILES for N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide is CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(F)c3)cc2Cl)CC1.
What is the InChIKey of N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide?
The InChIKey is UGUMGOSMZFIWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-2-19(28)27-10-8-26(9-11-27)18-7-6-16(13-17(18)22)24-21(30)25-20(29)14-4-3-5-15(23)12-14/h3-7,12-13H,2,8-11H2,1H3,(H2,24,25,29,30).
What are the key properties of N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide?
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide has a molecular weight of 448.95 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide is sourced from PubChem (CID 17110010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).