4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide

C15H23N3O2S — CID 3119956

IUPAC4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide
SMILESOCCOCCN1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C15H23N3O2S/c19-11-13-20-12-10-17-6-8-18(9-7-17)15(21)16-14-4-2-1-3-5-14/h1-5,19H,6-13H2,(H,16,21)
InChIKeyIKAHCFRPXQXGBC-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.01
Rot. Bonds6

About 4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide

4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide (PubChem CID 3119956) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide
PubChem CID3119956
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide
SMILESOCCOCCN1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C15H23N3O2S/c19-11-13-20-12-10-17-6-8-18(9-7-17)15(21)16-14-4-2-1-3-5-14/h1-5,19H,6-13H2,(H,16,21)
InChIKeyIKAHCFRPXQXGBC-UHFFFAOYSA-N
XLogP1.01
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-phenylmorpholine-4-carbothioamide
CID 668271
1-(2-Hydroxyethyl)-3-phenyl-2-thiourea
CID 1549562
2-{4-[(Phenylamino)thioxomethyl]piperazinyl}ethan-1-ol
CID 785529
4,5-Dihydroxy-1-phenylimidazolidine-2-thione
CID 2771896
N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2930103
N-(2,4-difluorophenyl)morpholine-4-carbothioamide
CID 4604894
3-(2-Methoxyethyl)-1-phenyl-1-propan-2-ylthiourea
CID 5176938
1-(2-Methyl-2-morpholin-4-ylpropyl)-3-phenylthiourea
CID 4417939
N-(2-fluorophenyl)morpholine-4-carbothioamide
CID 709147
N,N-dimethyl-N'-(4-morpholinophenyl)thiourea
CID 2731347
1-(4-Fluorophenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 760234

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide (CID 3119956) is 4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide is OCCOCCN1CCN(C(=S)Nc2ccccc2)CC1.
What is the InChIKey of 4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide?
The InChIKey is IKAHCFRPXQXGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c19-11-13-20-12-10-17-6-8-18(9-7-17)15(21)16-14-4-2-1-3-5-14/h1-5,19H,6-13H2,(H,16,21).
What are the key properties of 4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide?
4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide has a molecular weight of 309.43 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 3119956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).