1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea

C17H22ClN5O3S — CID 9376723

IUPAC1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea
SMILESCC(=O)N1CCN(C(=O)CCC(=O)NNC(=S)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H22ClN5O3S/c1-12(24)22-7-9-23(10-8-22)16(26)6-5-15(25)20-21-17(27)19-14-4-2-3-13(18)11-14/h2-4,11H,5-10H2,1H3,(H,20,25)(H2,19,21,27)
InChIKeyWRLXPYCXOAJCNU-UHFFFAOYSA-N
MW411.92 g/mol
LogP1.13
Rot. Bonds4

About 1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea

1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea (PubChem CID 9376723) has the molecular formula C17H22ClN5O3S and a molecular weight of 411.92 g/mol. Its IUPAC name is 1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea
PubChem CID9376723
Molecular FormulaC17H22ClN5O3S
Molecular Weight411.92 g/mol
Exact Mass411.11
IUPAC Name1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea
SMILESCC(=O)N1CCN(C(=O)CCC(=O)NNC(=S)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H22ClN5O3S/c1-12(24)22-7-9-23(10-8-22)16(26)6-5-15(25)20-21-17(27)19-14-4-2-3-13(18)11-14/h2-4,11H,5-10H2,1H3,(H,20,25)(H2,19,21,27)
InChIKeyWRLXPYCXOAJCNU-UHFFFAOYSA-N
XLogP1.13
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea 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

[2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
CID 9062894
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 9376944
1-(4-acetylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 108996168
1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9428355
1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea
CID 9376702
1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea
CID 9480240
4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-oxobutanamide
CID 9181207
N-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944416
1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea
CID 9480177
1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea
CID 9088038
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea
CID 9480040

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea (CID 9376723) is 1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea is CC(=O)N1CCN(C(=O)CCC(=O)NNC(=S)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea?
The InChIKey is WRLXPYCXOAJCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3S/c1-12(24)22-7-9-23(10-8-22)16(26)6-5-15(25)20-21-17(27)19-14-4-2-3-13(18)11-14/h2-4,11H,5-10H2,1H3,(H,20,25)(H2,19,21,27).
What are the key properties of 1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea?
1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea has a molecular weight of 411.92 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 9376723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).