4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide

C18H28N4O3S2 — CID 2110148

IUPAC4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1)N1CCN(C(=S)NCCCN2CCOCC2)CC1
InChIInChI=1S/C18H28N4O3S2/c23-27(24,17-5-2-1-3-6-17)22-11-9-21(10-12-22)18(26)19-7-4-8-20-13-15-25-16-14-20/h1-3,5-6H,4,7-16H2,(H,19,26)
InChIKeyBGNUZUJIXOTRAL-UHFFFAOYSA-N
MW412.58 g/mol
LogP0.59
Rot. Bonds6

About 4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide

4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide (PubChem CID 2110148) has the molecular formula C18H28N4O3S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide
PubChem CID2110148
Molecular FormulaC18H28N4O3S2
Molecular Weight412.58 g/mol
Exact Mass412.16
IUPAC Name4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1)N1CCN(C(=S)NCCCN2CCOCC2)CC1
InChIInChI=1S/C18H28N4O3S2/c23-27(24,17-5-2-1-3-6-17)22-11-9-21(10-12-22)18(26)19-7-4-8-20-13-15-25-16-14-20/h1-3,5-6H,4,7-16H2,(H,19,26)
InChIKeyBGNUZUJIXOTRAL-UHFFFAOYSA-N
XLogP0.59
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide (CID 2110148) is 4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide is O=S(=O)(c1ccccc1)N1CCN(C(=S)NCCCN2CCOCC2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide?
The InChIKey is BGNUZUJIXOTRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S2/c23-27(24,17-5-2-1-3-6-17)22-11-9-21(10-12-22)18(26)19-7-4-8-20-13-15-25-16-14-20/h1-3,5-6H,4,7-16H2,(H,19,26).
What are the key properties of 4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide?
4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide has a molecular weight of 412.58 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(3-morpholin-4-ylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2110148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).