4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide

C17H26ClN4OS+ — CID 8626825

IUPAC4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
SMILESS=C(NCC[NH+]1CCOCC1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C17H25ClN4OS/c18-15-3-1-2-4-16(15)21-7-9-22(10-8-21)17(24)19-5-6-20-11-13-23-14-12-20/h1-4H,5-14H2,(H,19,24)/p+1
InChIKeyCMUJTXOIXOPVHX-UHFFFAOYSA-O
MW369.94 g/mol
LogP0.25
Rot. Bonds4

About 4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide

4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide (PubChem CID 8626825) has the molecular formula C17H26ClN4OS+ and a molecular weight of 369.94 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
PubChem CID8626825
Molecular FormulaC17H26ClN4OS+
Molecular Weight369.94 g/mol
Exact Mass369.15
IUPAC Name4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
SMILESS=C(NCC[NH+]1CCOCC1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C17H25ClN4OS/c18-15-3-1-2-4-16(15)21-7-9-22(10-8-21)17(24)19-5-6-20-11-13-23-14-12-20/h1-4H,5-14H2,(H,19,24)/p+1
InChIKeyCMUJTXOIXOPVHX-UHFFFAOYSA-O
XLogP0.25
TPSA32.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8626829
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
4-(2-hydroxyphenyl)-N-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide
CID 8627121
N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
CID 7036892
4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
CID 8743184
(2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 8657869
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide
CID 8626881
4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
CID 8626833
4-(2-chlorophenyl)-N-cyclopropylpiperazine-1-carbothioamide
CID 8626878
1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8788525
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
CID 20787689

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide (CID 8626825) is 4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide is S=C(NCC[NH+]1CCOCC1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide?
The InChIKey is CMUJTXOIXOPVHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25ClN4OS/c18-15-3-1-2-4-16(15)21-7-9-22(10-8-21)17(24)19-5-6-20-11-13-23-14-12-20/h1-4H,5-14H2,(H,19,24)/p+1.
What are the key properties of 4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide?
4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide has a molecular weight of 369.94 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8626825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).