N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide

C13H18FN3OS — CID 800373

IUPACN-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
SMILESOCCN1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C13H18FN3OS/c14-11-1-3-12(4-2-11)15-13(19)17-7-5-16(6-8-17)9-10-18/h1-4,18H,5-10H2,(H,15,19)
InChIKeyOUYUUTKJYPKMDE-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.13
Rot. Bonds3

About N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide

N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide (PubChem CID 800373) has the molecular formula C13H18FN3OS and a molecular weight of 283.37 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
PubChem CID800373
Molecular FormulaC13H18FN3OS
Molecular Weight283.37 g/mol
Exact Mass283.12
IUPAC NameN-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
SMILESOCCN1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C13H18FN3OS/c14-11-1-3-12(4-2-11)15-13(19)17-7-5-16(6-8-17)9-10-18/h1-4,18H,5-10H2,(H,15,19)
InChIKeyOUYUUTKJYPKMDE-UHFFFAOYSA-N
XLogP1.13
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.13
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

N'-(2-(Morpholin-4-yl)ethyl)-N-phenylcarbamimidothioic acid
CID 722642
N-phenylpiperidine-1-carbothioamide
CID 698365
N-phenylmorpholine-4-carbothioamide
CID 668271
N-(2-Hydroxypropyl)-N'-phenylthiourea
CID 2759335
1-(2-Hydroxyethyl)-3-phenyl-2-thiourea
CID 1549562
N-(4-chloro-2-fluorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 714364
2-{4-[(Phenylamino)thioxomethyl]piperazinyl}ethan-1-ol
CID 785529
1-Benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea
CID 2442668
4,5-Dihydroxy-1-phenylimidazolidine-2-thione
CID 2771896
N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2930103
N-(4-fluorophenyl)-N'-[3-(4-propyl-1-piperazinyl)propyl]thiourea
CID 2960629
4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide
CID 3119956

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide (CID 800373) is N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide is OCCN1CCN(C(=S)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The InChIKey is OUYUUTKJYPKMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3OS/c14-11-1-3-12(4-2-11)15-13(19)17-7-5-16(6-8-17)9-10-18/h1-4,18H,5-10H2,(H,15,19).
What are the key properties of N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide has a molecular weight of 283.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 800373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).