S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate

C13H24N4O3S — CID 22723277

IUPACS-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)NC(C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C13H24N4O3S/c1-10(12(19)17-7-5-16(3)6-8-17)15-13(20)14-4-9-21-11(2)18/h10H,4-9H2,1-3H3,(H2,14,15,20)
InChIKeyOELZUQNAVQPPGS-UHFFFAOYSA-N
MW316.43 g/mol
LogP-0.27
Rot. Bonds5

About S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate

S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate (PubChem CID 22723277) has the molecular formula C13H24N4O3S and a molecular weight of 316.43 g/mol. Its IUPAC name is S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate
PubChem CID22723277
Molecular FormulaC13H24N4O3S
Molecular Weight316.43 g/mol
Exact Mass316.16
IUPAC NameS-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)NC(C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C13H24N4O3S/c1-10(12(19)17-7-5-16(3)6-8-17)15-13(20)14-4-9-21-11(2)18/h10H,4-9H2,1-3H3,(H2,14,15,20)
InChIKeyOELZUQNAVQPPGS-UHFFFAOYSA-N
XLogP-0.27
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-(2-methylpropyl)-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383075
S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate
CID 21156299
S-[2-[[2-[[(2R)-2-aminopropanoyl]amino]acetyl]amino]ethyl] ethanethioate
CID 44332781
N-pentan-3-yl-2-thiomorpholin-4-ylacetamide
CID 53523746
N-(3-methylsulfanylpropyl)-3-oxopiperazine-1-carboxamide
CID 172438065
2-Amino-3-(methylsulfanyl)-1-(piperazin-1-yl)propan-1-one
CID 82506609
N-methyl-2-methylsulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 71941853
Propanamide, 2-(acetylamino)-N,N-diethyl-3-[(1-methylethyl)thio]-
CID 11207696
N-butan-2-yl-2-[4-[(2-methyl-3-oxothiomorpholin-4-yl)methyl]piperazin-1-yl]acetamide
CID 53567091
3-(4-Acetylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
CID 71798064
N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]thiomorpholine-4-carboxamide
CID 71893019
S-[2-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate
CID 9948839

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate?
The IUPAC name of S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate (CID 22723277) is S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate is CC(=O)SCCNC(=O)NC(C)C(=O)N1CCN(C)CC1.
What is the InChIKey of S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate?
The InChIKey is OELZUQNAVQPPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3S/c1-10(12(19)17-7-5-16(3)6-8-17)15-13(20)14-4-9-21-11(2)18/h10H,4-9H2,1-3H3,(H2,14,15,20).
What are the key properties of S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate?
S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate has a molecular weight of 316.43 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate is sourced from PubChem (CID 22723277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).