4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide

C19H29N4O2S+ — CID 8787567

IUPAC4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
SMILESO=C(c1ccccc1)N1CCN(C(=S)NCCC[NH+]2CCOCC2)CC1
InChIInChI=1S/C19H28N4O2S/c24-18(17-5-2-1-3-6-17)22-9-11-23(12-10-22)19(26)20-7-4-8-21-13-15-25-16-14-21/h1-3,5-6H,4,7-16H2,(H,20,26)/p+1
InChIKeyXEDBFEITTDRGLR-UHFFFAOYSA-O
MW377.53 g/mol
LogP-0.38
Rot. Bonds5

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

4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide (PubChem CID 8787567) has the molecular formula C19H29N4O2S+ and a molecular weight of 377.53 g/mol. Its IUPAC name is 4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
PubChem CID8787567
Molecular FormulaC19H29N4O2S+
Molecular Weight377.53 g/mol
Exact Mass377.20
IUPAC Name4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
SMILESO=C(c1ccccc1)N1CCN(C(=S)NCCC[NH+]2CCOCC2)CC1
InChIInChI=1S/C19H28N4O2S/c24-18(17-5-2-1-3-6-17)22-9-11-23(12-10-22)19(26)20-7-4-8-21-13-15-25-16-14-21/h1-3,5-6H,4,7-16H2,(H,20,26)/p+1
InChIKeyXEDBFEITTDRGLR-UHFFFAOYSA-O
XLogP-0.38
TPSA49.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzoyl-N-butylpiperazine-1-carbothioamide
CID 7945044
N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
CID 7036892
4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
CID 8620576
4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
CID 8626825
4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide
CID 7004758
1-[(2-hydroxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2109384
(3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
CID 8679137
1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8766612
1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea
CID 9231849
1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 9411301
4-(morpholine-4-carbonyl)-N-(3-phenylpropyl)benzamide
CID 109045457
4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
CID 8743184

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide (CID 8787567) is 4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide is O=C(c1ccccc1)N1CCN(C(=S)NCCC[NH+]2CCOCC2)CC1.
What is the InChIKey of 4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide?
The InChIKey is XEDBFEITTDRGLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N4O2S/c24-18(17-5-2-1-3-6-17)22-9-11-23(12-10-22)19(26)20-7-4-8-21-13-15-25-16-14-21/h1-3,5-6H,4,7-16H2,(H,20,26)/p+1.
What are the key properties of 4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide?
4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide has a molecular weight of 377.53 g/mol, XLogP of -0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8787567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).