N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide

C13H26N3OS+ — CID 7036892

IUPACN-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
SMILESS=C(NCCC[NH+]1CCOCC1)N1CCCCC1
InChIInChI=1S/C13H25N3OS/c18-13(16-7-2-1-3-8-16)14-5-4-6-15-9-11-17-12-10-15/h1-12H2,(H,14,18)/p+1
InChIKeyKVHLACWANUMWPH-UHFFFAOYSA-O
MW272.44 g/mol
LogP-0.35
Rot. Bonds4

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

N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide (PubChem CID 7036892) has the molecular formula C13H26N3OS+ and a molecular weight of 272.44 g/mol. Its IUPAC name is N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
PubChem CID7036892
Molecular FormulaC13H26N3OS+
Molecular Weight272.44 g/mol
Exact Mass272.18
IUPAC NameN-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
SMILESS=C(NCCC[NH+]1CCOCC1)N1CCCCC1
InChIInChI=1S/C13H25N3OS/c18-13(16-7-2-1-3-8-16)14-5-4-6-15-9-11-17-12-10-15/h1-12H2,(H,14,18)/p+1
InChIKeyKVHLACWANUMWPH-UHFFFAOYSA-O
XLogP-0.35
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide
CID 7004758
4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
CID 8620576
4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
CID 8787567
N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide
CID 43384645
1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 9411326
4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
CID 8626825
(3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
CID 8679137
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
N-(3-methylsulfanylpropyl)azepane-1-carbothioamide
CID 43384650
N-propylazepane-1-carbothioamide
CID 19654131
N-butylazetidine-1-carbothioamide
CID 115576699
N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide
CID 115597442

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide?
The IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide (CID 7036892) is N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide is S=C(NCCC[NH+]1CCOCC1)N1CCCCC1.
What is the InChIKey of N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide?
The InChIKey is KVHLACWANUMWPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25N3OS/c18-13(16-7-2-1-3-8-16)14-5-4-6-15-9-11-17-12-10-15/h1-12H2,(H,14,18)/p+1.
What are the key properties of N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide?
N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide has a molecular weight of 272.44 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide is sourced from PubChem (CID 7036892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).