1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea

C20H25ClN3OS+ — CID 8563448

IUPAC1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
SMILESCc1ccc([C@@H](C[NH+]2CCOCC2)NC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H24ClN3OS/c1-15-2-4-16(5-3-15)19(14-24-10-12-25-13-11-24)23-20(26)22-18-8-6-17(21)7-9-18/h2-9,19H,10-14H2,1H3,(H2,22,23,26)/p+1/t19-/m1/s1
InChIKeyIQDKYLDSLKZYCG-LJQANCHMSA-O
MW390.96 g/mol
LogP2.59
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea

1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea (PubChem CID 8563448) has the molecular formula C20H25ClN3OS+ and a molecular weight of 390.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
PubChem CID8563448
Molecular FormulaC20H25ClN3OS+
Molecular Weight390.96 g/mol
Exact Mass390.14
IUPAC Name1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
SMILESCc1ccc([C@@H](C[NH+]2CCOCC2)NC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H24ClN3OS/c1-15-2-4-16(5-3-15)19(14-24-10-12-25-13-11-24)23-20(26)22-18-8-6-17(21)7-9-18/h2-9,19H,10-14H2,1H3,(H2,22,23,26)/p+1/t19-/m1/s1
InChIKeyIQDKYLDSLKZYCG-LJQANCHMSA-O
XLogP2.59
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8563529
2-(4-chlorophenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9144440
5-chloro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiophene-2-carboxamide
CID 9144528
1-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8563544
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8563597
N-[4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]sulfamoyl]phenyl]acetamide
CID 8844418
2-(2-chloro-6-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9144432
(E)-3-(3-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]prop-2-enamide
CID 9144458
1-(3,4-dichlorophenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 27519171
1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 27519172
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8676518
4-chloro-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzamide
CID 9148310

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea (CID 8563448) is 1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea is Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The InChIKey is IQDKYLDSLKZYCG-LJQANCHMSA-O. The full InChI is InChI=1S/C20H24ClN3OS/c1-15-2-4-16(5-3-15)19(14-24-10-12-25-13-11-24)23-20(26)22-18-8-6-17(21)7-9-18/h2-9,19H,10-14H2,1H3,(H2,22,23,26)/p+1/t19-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea has a molecular weight of 390.96 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea is sourced from PubChem (CID 8563448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).