2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C25H21Cl2FN4O2S — CID 43913835

IUPAC2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H21Cl2FN4O2S/c26-16-5-10-19(21(27)15-16)23(33)30-25(35)29-17-6-8-18(9-7-17)31-11-13-32(14-12-31)24(34)20-3-1-2-4-22(20)28/h1-10,15H,11-14H2,(H2,29,30,33,35)
InChIKeyPXTMXRQTTSNVJS-UHFFFAOYSA-N
MW531.44 g/mol
LogP5.22
Rot. Bonds4

About 2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 43913835) has the molecular formula C25H21Cl2FN4O2S and a molecular weight of 531.44 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID43913835
Molecular FormulaC25H21Cl2FN4O2S
Molecular Weight531.44 g/mol
Exact Mass530.07
IUPAC Name2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H21Cl2FN4O2S/c26-16-5-10-19(21(27)15-16)23(33)30-25(35)29-17-6-8-18(9-7-17)31-11-13-32(14-12-31)24(34)20-3-1-2-4-22(20)28/h1-10,15H,11-14H2,(H2,29,30,33,35)
InChIKeyPXTMXRQTTSNVJS-UHFFFAOYSA-N
XLogP5.22
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 55.22
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

5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913788
2-fluoro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17273892
2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334117
5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17317855
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22780176
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide
CID 17317363
2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 21234816
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 4937958
5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17093004
2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3656658
2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 4501591
2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050371

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 43913835) is 2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is PXTMXRQTTSNVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN4O2S/c26-16-5-10-19(21(27)15-16)23(33)30-25(35)29-17-6-8-18(9-7-17)31-11-13-32(14-12-31)24(34)20-3-1-2-4-22(20)28/h1-10,15H,11-14H2,(H2,29,30,33,35).
What are the key properties of 2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 531.44 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43913835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).