1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C18H29N4O4S+ — CID 8768103

IUPAC1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=S)NCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C18H28N4O4S/c1-3-25-15-4-6-16(7-5-15)26-14(2)17(23)20-21-18(27)19-8-9-22-10-12-24-13-11-22/h4-7,14H,3,8-13H2,1-2H3,(H,20,23)(H2,19,21,27)/p+1/t14-/m0/s1
InChIKeyIMFIUZLYZBLOTJ-AWEZNQCLSA-O
MW397.52 g/mol
LogP-0.74
Rot. Bonds8

About 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 8768103) has the molecular formula C18H29N4O4S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID8768103
Molecular FormulaC18H29N4O4S+
Molecular Weight397.52 g/mol
Exact Mass397.19
IUPAC Name1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=S)NCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C18H28N4O4S/c1-3-25-15-4-6-16(7-5-15)26-14(2)17(23)20-21-18(27)19-8-9-22-10-12-24-13-11-22/h4-7,14H,3,8-13H2,1-2H3,(H,20,23)(H2,19,21,27)/p+1/t14-/m0/s1
InChIKeyIMFIUZLYZBLOTJ-AWEZNQCLSA-O
XLogP-0.74
TPSA85.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea
CID 8767625
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-propylthiourea
CID 8768164
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8768211
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8679739
N'-[2-(4-ethoxyphenoxy)propanoyl]-2-phenoxypropanehydrazide
CID 42908805
1-[(4-ethoxy-3-methoxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8787889
N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]cyclobutanecarbohydrazide
CID 9343438
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]cyclobutanecarbohydrazide
CID 9343434
N-(2-morpholin-4-ium-4-ylethyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 7371488
1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
CID 17373324
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 9283612
1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea
CID 8618793

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 8768103) is 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is CCOc1ccc(O[C@@H](C)C(=O)NNC(=S)NCC[NH+]2CCOCC2)cc1.
What is the InChIKey of 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is IMFIUZLYZBLOTJ-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H28N4O4S/c1-3-25-15-4-6-16(7-5-15)26-14(2)17(23)20-21-18(27)19-8-9-22-10-12-24-13-11-22/h4-7,14H,3,8-13H2,1-2H3,(H,20,23)(H2,19,21,27)/p+1/t14-/m0/s1.
What are the key properties of 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 397.52 g/mol, XLogP of -0.74, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 8768103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).