1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea

C21H27ClN3OS+ — CID 8563529

IUPAC1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
SMILESCc1ccc([C@H](C[NH+]2CCOCC2)NC(=S)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C21H26ClN3OS/c1-15-6-8-17(9-7-15)20(14-25-10-12-26-13-11-25)24-21(27)23-19-5-3-4-18(22)16(19)2/h3-9,20H,10-14H2,1-2H3,(H2,23,24,27)/p+1/t20-/m0/s1
InChIKeyRMGZOSYBZBAKPR-FQEVSTJZSA-O
MW404.99 g/mol
LogP2.90
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea

1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea (PubChem CID 8563529) has the molecular formula C21H27ClN3OS+ and a molecular weight of 404.99 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
PubChem CID8563529
Molecular FormulaC21H27ClN3OS+
Molecular Weight404.99 g/mol
Exact Mass404.16
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
SMILESCc1ccc([C@H](C[NH+]2CCOCC2)NC(=S)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C21H26ClN3OS/c1-15-6-8-17(9-7-15)20(14-25-10-12-26-13-11-25)24-21(27)23-19-5-3-4-18(22)16(19)2/h3-9,20H,10-14H2,1-2H3,(H2,23,24,27)/p+1/t20-/m0/s1
InChIKeyRMGZOSYBZBAKPR-FQEVSTJZSA-O
XLogP2.90
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.99
LogP ≤ 52.90
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-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8563448
2-(2-chloro-6-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9144432
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696315
1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea
CID 8564132
N-(3-chloro-2-methylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 6993865
5-chloro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiophene-2-carboxamide
CID 9144528
2-(4-chlorophenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9144440
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8563597
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618280
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676120
methyl 4-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]carbamoyl]benzoate
CID 9144686

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea (CID 8563529) is 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea is Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=S)Nc2cccc(Cl)c2C)cc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The InChIKey is RMGZOSYBZBAKPR-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H26ClN3OS/c1-15-6-8-17(9-7-15)20(14-25-10-12-26-13-11-25)24-21(27)23-19-5-3-4-18(22)16(19)2/h3-9,20H,10-14H2,1-2H3,(H2,23,24,27)/p+1/t20-/m0/s1.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea has a molecular weight of 404.99 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea is sourced from PubChem (CID 8563529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).