1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea

C17H24N4O2S2 — CID 155952532

IUPAC1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea
SMILESO=C(NCC(=O)N1CCN(c2ccccc2)CC1)NCC1SCCS1
InChIInChI=1S/C17H24N4O2S2/c22-15(12-18-17(23)19-13-16-24-10-11-25-16)21-8-6-20(7-9-21)14-4-2-1-3-5-14/h1-5,16H,6-13H2,(H2,18,19,23)
InChIKeyHPGRKUMXIAIOCR-UHFFFAOYSA-N
MW380.54 g/mol
LogP1.44
Rot. Bonds5

About 1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea

1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea (PubChem CID 155952532) has the molecular formula C17H24N4O2S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea
PubChem CID155952532
Molecular FormulaC17H24N4O2S2
Molecular Weight380.54 g/mol
Exact Mass380.13
IUPAC Name1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea
SMILESO=C(NCC(=O)N1CCN(c2ccccc2)CC1)NCC1SCCS1
InChIInChI=1S/C17H24N4O2S2/c22-15(12-18-17(23)19-13-16-24-10-11-25-16)21-8-6-20(7-9-21)14-4-2-1-3-5-14/h1-5,16H,6-13H2,(H2,18,19,23)
InChIKeyHPGRKUMXIAIOCR-UHFFFAOYSA-N
XLogP1.44
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dimethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 110371190
2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485068
4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pentanamide
CID 51097137
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenylpropanamide
CID 110371175
1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 154834109
1-(dimethylsulfamoyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]formamide
CID 113097467
1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 96522754
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941711
2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-phenylbutanamide
CID 113097440
2-methyl-1-(3-methylbutan-2-yl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111001358
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
CID 111228438
N-[2-oxo-2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]ethyl]thiophene-2-carboxamide
CID 9037224

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea (CID 155952532) is 1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea is O=C(NCC(=O)N1CCN(c2ccccc2)CC1)NCC1SCCS1.
What is the InChIKey of 1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea?
The InChIKey is HPGRKUMXIAIOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S2/c22-15(12-18-17(23)19-13-16-24-10-11-25-16)21-8-6-20(7-9-21)14-4-2-1-3-5-14/h1-5,16H,6-13H2,(H2,18,19,23).
What are the key properties of 1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea?
1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea has a molecular weight of 380.54 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithiolan-2-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 155952532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).