1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea

C20H33N5O2S+2 — CID 9216820

IUPAC1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea
SMILESC/C(=N/NC(=S)NCC[NH+]1CCOCC1)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C20H31N5O2S/c1-17(22-23-20(28)21-7-8-24-9-13-26-14-10-24)19(18-5-3-2-4-6-18)25-11-15-27-16-12-25/h2-6,19H,7-16H2,1H3,(H2,21,23,28)/p+2/b22-17-/t19-/m1/s1
InChIKeyUPOCPTMSWGNCAI-YQPBSLOJSA-P
MW407.58 g/mol
LogP-1.60
Rot. Bonds7

About 1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea

1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea (PubChem CID 9216820) has the molecular formula C20H33N5O2S+2 and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea
PubChem CID9216820
Molecular FormulaC20H33N5O2S+2
Molecular Weight407.58 g/mol
Exact Mass407.23
IUPAC Name1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea
SMILESC/C(=N/NC(=S)NCC[NH+]1CCOCC1)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C20H31N5O2S/c1-17(22-23-20(28)21-7-8-24-9-13-26-14-10-24)19(18-5-3-2-4-6-18)25-11-15-27-16-12-25/h2-6,19H,7-16H2,1H3,(H2,21,23,28)/p+2/b22-17-/t19-/m1/s1
InChIKeyUPOCPTMSWGNCAI-YQPBSLOJSA-P
XLogP-1.60
TPSA63.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978942
2-hydroxy-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
CID 9212466
1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934238
2-fluoro-N-[(Z)-[(1R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
CID 9214884
N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]-2-thiophen-2-ylacetamide
CID 9295932
4,6-dimethyl-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyrimidin-2-amine
CID 9194600
2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
CID 9217593
N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]pyridine-3-carboxamide
CID 9211513
2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
CID 9218132
N-(2-morpholin-4-ium-4-ylethyl)-3,3-diphenylpropanamide
CID 6919320
2-(2-methyl-1,3-thiazol-4-yl)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
CID 9231790
3,4,5-trimethoxy-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
CID 9214506

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea?
The IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea (CID 9216820) is 1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea?
The canonical SMILES for 1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea is C/C(=N/NC(=S)NCC[NH+]1CCOCC1)[C@H](c1ccccc1)[NH+]1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea?
The InChIKey is UPOCPTMSWGNCAI-YQPBSLOJSA-P. The full InChI is InChI=1S/C20H31N5O2S/c1-17(22-23-20(28)21-7-8-24-9-13-26-14-10-24)19(18-5-3-2-4-6-18)25-11-15-27-16-12-25/h2-6,19H,7-16H2,1H3,(H2,21,23,28)/p+2/b22-17-/t19-/m1/s1.
What are the key properties of 1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea?
1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea has a molecular weight of 407.58 g/mol, XLogP of -1.60, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea is sourced from PubChem (CID 9216820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).