N-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide

C18H26N4O2S — CID 3226976

IUPACN-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
SMILESCCNC(=S)N1CCN(C(=O)C(Cc2ccccc2)NC(C)=O)CC1
InChIInChI=1S/C18H26N4O2S/c1-3-19-18(25)22-11-9-21(10-12-22)17(24)16(20-14(2)23)13-15-7-5-4-6-8-15/h4-8,16H,3,9-13H2,1-2H3,(H,19,25)(H,20,23)
InChIKeyJKKMHMGPLXFSPP-UHFFFAOYSA-N
MW362.50 g/mol
LogP0.77
Rot. Bonds5

About N-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide

N-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide (PubChem CID 3226976) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
PubChem CID3226976
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC NameN-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
SMILESCCNC(=S)N1CCN(C(=O)C(Cc2ccccc2)NC(C)=O)CC1
InChIInChI=1S/C18H26N4O2S/c1-3-19-18(25)22-11-9-21(10-12-22)17(24)16(20-14(2)23)13-15-7-5-4-6-8-15/h4-8,16H,3,9-13H2,1-2H3,(H,19,25)(H,20,23)
InChIKeyJKKMHMGPLXFSPP-UHFFFAOYSA-N
XLogP0.77
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
The IUPAC name of N-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide (CID 3226976) is N-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide is CCNC(=S)N1CCN(C(=O)C(Cc2ccccc2)NC(C)=O)CC1.
What is the InChIKey of N-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
The InChIKey is JKKMHMGPLXFSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-3-19-18(25)22-11-9-21(10-12-22)17(24)16(20-14(2)23)13-15-7-5-4-6-8-15/h4-8,16H,3,9-13H2,1-2H3,(H,19,25)(H,20,23).
What are the key properties of N-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
N-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide has a molecular weight of 362.50 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(ethylcarbamothioyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 3226976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).