1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea

C17H28N3OS+ — CID 9231849

IUPAC1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea
SMILESC[C@H](c1ccccc1)N(C)C(=S)NCCC[NH+]1CCOCC1
InChIInChI=1S/C17H27N3OS/c1-15(16-7-4-3-5-8-16)19(2)17(22)18-9-6-10-20-11-13-21-14-12-20/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,18,22)/p+1/t15-/m1/s1
InChIKeyZXJYUPKDMFUHBX-OAHLLOKOSA-O
MW322.50 g/mol
LogP0.86
Rot. Bonds6

About 1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea

1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea (PubChem CID 9231849) has the molecular formula C17H28N3OS+ and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea
PubChem CID9231849
Molecular FormulaC17H28N3OS+
Molecular Weight322.50 g/mol
Exact Mass322.19
IUPAC Name1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea
SMILESC[C@H](c1ccccc1)N(C)C(=S)NCCC[NH+]1CCOCC1
InChIInChI=1S/C17H27N3OS/c1-15(16-7-4-3-5-8-16)19(2)17(22)18-9-6-10-20-11-13-21-14-12-20/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,18,22)/p+1/t15-/m1/s1
InChIKeyZXJYUPKDMFUHBX-OAHLLOKOSA-O
XLogP0.86
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 50.86
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-[(3S)-3-phenylbutyl]morpholin-4-ium
CID 6938412
N-(3-morpholin-4-ium-4-ylpropyl)-1-[(1S)-1-phenylethyl]triazole-4-carboxamide
CID 7443262
N-(2-morpholin-4-ium-4-ylethyl)-3,3-diphenylpropanamide
CID 6919320
4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
CID 8787567
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(1R)-1-phenylethyl]thiourea
CID 9231864
1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 9411301
1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea
CID 9216820
1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8766612
(3R)-3-(5-chloro-2-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-phenylpropanamide
CID 7160797
4-[(2R)-2-phenylpropyl]morpholin-4-ium
CID 6938323
1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978942
1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 7392802

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea (CID 9231849) is 1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea is C[C@H](c1ccccc1)N(C)C(=S)NCCC[NH+]1CCOCC1.
What is the InChIKey of 1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea?
The InChIKey is ZXJYUPKDMFUHBX-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H27N3OS/c1-15(16-7-4-3-5-8-16)19(2)17(22)18-9-6-10-20-11-13-21-14-12-20/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,18,22)/p+1/t15-/m1/s1.
What are the key properties of 1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea?
1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea has a molecular weight of 322.50 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 9231849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).