[3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride

C13H21ClN4O2S — CID 119471960

IUPAC[3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride
SMILESCC1CNCCN1C(=O)CC(NC(N)=O)c1cccs1.Cl
InChIInChI=1S/C13H20N4O2S.ClH/c1-9-8-15-4-5-17(9)12(18)7-10(16-13(14)19)11-3-2-6-20-11;/h2-3,6,9-10,15H,4-5,7-8H2,1H3,(H3,14,16,19);1H
InChIKeyLQMFBTHPVJFKNZ-UHFFFAOYSA-N
MW332.86 g/mol
LogP1.09
Rot. Bonds4

About [3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride

[3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride (PubChem CID 119471960) has the molecular formula C13H21ClN4O2S and a molecular weight of 332.86 g/mol. Its IUPAC name is [3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride.

Molecular Properties

Compound Name[3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride
PubChem CID119471960
Molecular FormulaC13H21ClN4O2S
Molecular Weight332.86 g/mol
Exact Mass332.11
IUPAC Name[3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride
SMILESCC1CNCCN1C(=O)CC(NC(N)=O)c1cccs1.Cl
InChIInChI=1S/C13H20N4O2S.ClH/c1-9-8-15-4-5-17(9)12(18)7-10(16-13(14)19)11-3-2-6-20-11;/h2-3,6,9-10,15H,4-5,7-8H2,1H3,(H3,14,16,19);1H
InChIKeyLQMFBTHPVJFKNZ-UHFFFAOYSA-N
XLogP1.09
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 119578761
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CID 120733950
(2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 125118766
N-[3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 63079022
N-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 120802620
3-amino-1-(2-methylpiperazin-1-yl)-3-phenylpropan-1-one;dihydrochloride
CID 122151289
[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 119637409
[3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 55523420
3-(carbamoylamino)-N-methyl-N-piperidin-4-yl-3-thiophen-2-ylpropanamide
CID 119443018
3-amino-N-[[1-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578514
(3S)-1-[(2R)-2-methylpiperazin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 124570764
[(2S)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 82705304

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride?
The IUPAC name of [3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride (CID 119471960) is [3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride.
What is the SMILES notation for [3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride?
The canonical SMILES for [3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride is CC1CNCCN1C(=O)CC(NC(N)=O)c1cccs1.Cl.
What is the InChIKey of [3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride?
The InChIKey is LQMFBTHPVJFKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S.ClH/c1-9-8-15-4-5-17(9)12(18)7-10(16-13(14)19)11-3-2-6-20-11;/h2-3,6,9-10,15H,4-5,7-8H2,1H3,(H3,14,16,19);1H.
What are the key properties of [3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride?
[3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride has a molecular weight of 332.86 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea;hydrochloride is sourced from PubChem (CID 119471960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).