4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide

C13H19N3OS — CID 785529

IUPAC4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide
SMILESOCCN1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C13H19N3OS/c17-11-10-15-6-8-16(9-7-15)13(18)14-12-4-2-1-3-5-12/h1-5,17H,6-11H2,(H,14,18)
InChIKeyHHUJHVVWIFUAAH-UHFFFAOYSA-N
MW265.38 g/mol
LogP0.99
Rot. Bonds3

About 4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide

4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide (PubChem CID 785529) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide
PubChem CID785529
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide
SMILESOCCN1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C13H19N3OS/c17-11-10-15-6-8-16(9-7-15)13(18)14-12-4-2-1-3-5-12/h1-5,17H,6-11H2,(H,14,18)
InChIKeyHHUJHVVWIFUAAH-UHFFFAOYSA-N
XLogP0.99
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 50.99
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-(4-chlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 841905
N,N-diallyl-N'-phenylthiourea
CID 853783
N-(2-Hydroxypropyl)-N'-phenylthiourea
CID 2759335
1-Piperazineethanol, 4-phenyl-
CID 96699
Thiourea, N-(2-(ethenyloxy)ethyl)-N'-phenyl-
CID 3067952
1-(2-Hydroxyethyl)-3-phenyl-2-thiourea
CID 1549562
1-(2-Hydroxy-ethyl)-3-phenyl-1-p-tolyl-thiourea
CID 820136
1-Ethyl-3-(4-piperidin-1-ylphenyl)thiourea
CID 2377842
1-Benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea
CID 2442668

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide (CID 785529) is 4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide is OCCN1CCN(C(=S)Nc2ccccc2)CC1.
What is the InChIKey of 4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide?
The InChIKey is HHUJHVVWIFUAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c17-11-10-15-6-8-16(9-7-15)13(18)14-12-4-2-1-3-5-12/h1-5,17H,6-11H2,(H,14,18).
What are the key properties of 4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide?
4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide has a molecular weight of 265.38 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 785529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).