2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide

C15H21N3O2S — CID 94805632

IUPAC2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide
SMILESNC(=S)Cc1ccccc1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C15H21N3O2S/c16-14(21)11-12-3-1-2-4-13(12)15(20)18-7-5-17(6-8-18)9-10-19/h1-4,19H,5-11H2,(H2,16,21)
InChIKeyHJHQDLCTNRKFLH-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.27
Rot. Bonds5

About 2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide

2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide (PubChem CID 94805632) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide
PubChem CID94805632
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide
SMILESNC(=S)Cc1ccccc1C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C15H21N3O2S/c16-14(21)11-12-3-1-2-4-13(12)15(20)18-7-5-17(6-8-18)9-10-19/h1-4,19H,5-11H2,(H2,16,21)
InChIKeyHJHQDLCTNRKFLH-UHFFFAOYSA-N
XLogP0.27
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(piperidine-1-carbonyl)phenyl]ethanethioamide
CID 82179408
2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]acetonitrile
CID 82179354
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
(2,3-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 114343978
[4-(4-hydroxybutyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 111750501
[4-(3-hydroxypropyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 82090858
(4-bromophenyl)-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methanone
CID 78842568
2-[2-(4-methylpiperazine-1-carbonyl)phenyl]acetic acid
CID 114199768
[2-(aminomethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 82546965
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
(2,4-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43416246
(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210160

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide?
The IUPAC name of 2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide (CID 94805632) is 2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide is NC(=S)Cc1ccccc1C(=O)N1CCN(CCO)CC1.
What is the InChIKey of 2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide?
The InChIKey is HJHQDLCTNRKFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c16-14(21)11-12-3-1-2-4-13(12)15(20)18-7-5-17(6-8-18)9-10-19/h1-4,19H,5-11H2,(H2,16,21).
What are the key properties of 2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide?
2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide has a molecular weight of 307.42 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]ethanethioamide is sourced from PubChem (CID 94805632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).