[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea

C17H19FN4S — CID 169360064

IUPAC[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea
SMILESNC(=S)Nc1ccc(N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C17H19FN4S/c18-15-3-1-2-4-16(15)22-11-9-21(10-12-22)14-7-5-13(6-8-14)20-17(19)23/h1-8H,9-12H2,(H3,19,20,23)
InChIKeyDATKKTAPFJJADM-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.81
Rot. Bonds3

About [4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea

[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea (PubChem CID 169360064) has the molecular formula C17H19FN4S and a molecular weight of 330.43 g/mol. Its IUPAC name is [4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea.

Molecular Properties

Compound Name[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea
PubChem CID169360064
Molecular FormulaC17H19FN4S
Molecular Weight330.43 g/mol
Exact Mass330.13
IUPAC Name[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea
SMILESNC(=S)Nc1ccc(N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C17H19FN4S/c18-15-3-1-2-4-16(15)22-11-9-21(10-12-22)14-7-5-13(6-8-14)20-17(19)23/h1-8H,9-12H2,(H3,19,20,23)
InChIKeyDATKKTAPFJJADM-UHFFFAOYSA-N
XLogP2.81
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-fluoro-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 112984547
1-(diaminomethylidene)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]guanidine
CID 168606003
[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea
CID 169357151
[4-(4-propanoylpiperazin-1-yl)phenyl]thiourea
CID 50879805
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 108532363
2-amino-1-[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]propan-1-one
CID 83971999
1-(2-fluorophenyl)-3-(4-morpholin-4-ylphenyl)thiourea
CID 8625478
N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 19654909
1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55411344
[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea
CID 50896011
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-fluorophenyl)piperidin-4-yl]methanone
CID 17152590

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea?
The IUPAC name of [4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea (CID 169360064) is [4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea.
What is the SMILES notation for [4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea?
The canonical SMILES for [4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea is NC(=S)Nc1ccc(N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of [4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea?
The InChIKey is DATKKTAPFJJADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4S/c18-15-3-1-2-4-16(15)22-11-9-21(10-12-22)14-7-5-13(6-8-14)20-17(19)23/h1-8H,9-12H2,(H3,19,20,23).
What are the key properties of [4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea?
[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea has a molecular weight of 330.43 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]thiourea is sourced from PubChem (CID 169360064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).