1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea

C20H27N4O3S+ — CID 8767625

IUPAC1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea
SMILESC[C@@H](Oc1ccc2ccccc2c1)C(=O)NNC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C20H26N4O3S/c1-15(27-18-7-6-16-4-2-3-5-17(16)14-18)19(25)22-23-20(28)21-8-9-24-10-12-26-13-11-24/h2-7,14-15H,8-13H2,1H3,(H,22,25)(H2,21,23,28)/p+1/t15-/m1/s1
InChIKeyBTYDBGLXDGVBMD-OAHLLOKOSA-O
MW403.53 g/mol
LogP0.02
Rot. Bonds6

About 1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea

1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea (PubChem CID 8767625) has the molecular formula C20H27N4O3S+ and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea
PubChem CID8767625
Molecular FormulaC20H27N4O3S+
Molecular Weight403.53 g/mol
Exact Mass403.18
IUPAC Name1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea
SMILESC[C@@H](Oc1ccc2ccccc2c1)C(=O)NNC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C20H26N4O3S/c1-15(27-18-7-6-16-4-2-3-5-17(16)14-18)19(25)22-23-20(28)21-8-9-24-10-12-26-13-11-24/h2-7,14-15H,8-13H2,1H3,(H,22,25)(H2,21,23,28)/p+1/t15-/m1/s1
InChIKeyBTYDBGLXDGVBMD-OAHLLOKOSA-O
XLogP0.02
TPSA76.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8768103
N-[[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]acetamide
CID 8757694
1-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8669415
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]furan-2-carboxamide
CID 4885570
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide
CID 4940325
N-[[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]pentanamide
CID 8757699
(2S)-N-(2-morpholin-4-ium-4-ylethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7633293
methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 4940373
(2R)-2-naphthalen-2-yloxy-N'-propanoylpropanehydrazide
CID 8757548
4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4940315
(2S)-2-(4-methylphenoxy)-N'-[(2R)-2-naphthalen-2-yloxypropanoyl]propanehydrazide
CID 8757604
(2R)-2-(4-methylphenoxy)-N'-[(2R)-2-naphthalen-2-yloxypropanoyl]propanehydrazide
CID 8757605

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea?
The IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea (CID 8767625) is 1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea?
The canonical SMILES for 1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea is C[C@@H](Oc1ccc2ccccc2c1)C(=O)NNC(=S)NCC[NH+]1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea?
The InChIKey is BTYDBGLXDGVBMD-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H26N4O3S/c1-15(27-18-7-6-16-4-2-3-5-17(16)14-18)19(25)22-23-20(28)21-8-9-24-10-12-26-13-11-24/h2-7,14-15H,8-13H2,1H3,(H,22,25)(H2,21,23,28)/p+1/t15-/m1/s1.
What are the key properties of 1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea?
1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea has a molecular weight of 403.53 g/mol, XLogP of 0.02, 6 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-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea is sourced from PubChem (CID 8767625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).