[3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea

C18H18ClFN4OS — CID 50882733

IUPAC[3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea
SMILESNC(=S)Nc1cccc(Cl)c1N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H18ClFN4OS/c19-13-5-3-7-15(22-18(21)26)16(13)23-8-10-24(11-9-23)17(25)12-4-1-2-6-14(12)20/h1-7H,8-11H2,(H3,21,22,26)
InChIKeyJJBDFFRQESUJMC-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.10
Rot. Bonds3

About [3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea

[3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea (PubChem CID 50882733) has the molecular formula C18H18ClFN4OS and a molecular weight of 392.89 g/mol. Its IUPAC name is [3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea.

Molecular Properties

Compound Name[3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea
PubChem CID50882733
Molecular FormulaC18H18ClFN4OS
Molecular Weight392.89 g/mol
Exact Mass392.09
IUPAC Name[3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea
SMILESNC(=S)Nc1cccc(Cl)c1N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H18ClFN4OS/c19-13-5-3-7-15(22-18(21)26)16(13)23-8-10-24(11-9-23)17(25)12-4-1-2-6-14(12)20/h1-7H,8-11H2,(H3,21,22,26)
InChIKeyJJBDFFRQESUJMC-UHFFFAOYSA-N
XLogP3.10
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,6-difluorophenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113081228
N-(3-chloro-2-morpholin-4-ylphenyl)-2-fluorobenzamide
CID 952438
[4-(5-chloro-2-hydrazinyl-1,3-benzothiazol-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 50882627
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17066211
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43914018
2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913835
(2-fluorophenyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292349
N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetyl]amino]acetamide
CID 24659733
4-(2-fluorobenzoyl)piperazine-1-carbohydrazide
CID 82304393
2-fluoro-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]benzamide
CID 4309952
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17129140

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea?
The IUPAC name of [3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea (CID 50882733) is [3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea.
What is the SMILES notation for [3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea?
The canonical SMILES for [3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea is NC(=S)Nc1cccc(Cl)c1N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of [3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea?
The InChIKey is JJBDFFRQESUJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4OS/c19-13-5-3-7-15(22-18(21)26)16(13)23-8-10-24(11-9-23)17(25)12-4-1-2-6-14(12)20/h1-7H,8-11H2,(H3,21,22,26).
What are the key properties of [3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea?
[3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea has a molecular weight of 392.89 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]thiourea is sourced from PubChem (CID 50882733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).