1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea

C22H30N3OS+ — CID 8656636

IUPAC1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
SMILESCCc1ccc(NC(=S)N[C@H](C)[C@@H](c2ccccc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H29N3OS/c1-3-18-9-11-20(12-10-18)24-22(27)23-17(2)21(19-7-5-4-6-8-19)25-13-15-26-16-14-25/h4-12,17,21H,3,13-16H2,1-2H3,(H2,23,24,27)/p+1/t17-,21+/m1/s1
InChIKeyDESZOJHKHOMOND-UTKZUKDTSA-O
MW384.57 g/mol
LogP2.58
Rot. Bonds6

About 1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea

1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea (PubChem CID 8656636) has the molecular formula C22H30N3OS+ and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
PubChem CID8656636
Molecular FormulaC22H30N3OS+
Molecular Weight384.57 g/mol
Exact Mass384.21
IUPAC Name1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
SMILESCCc1ccc(NC(=S)N[C@H](C)[C@@H](c2ccccc2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H29N3OS/c1-3-18-9-11-20(12-10-18)24-22(27)23-17(2)21(19-7-5-4-6-8-19)25-13-15-26-16-14-25/h4-12,17,21H,3,13-16H2,1-2H3,(H2,23,24,27)/p+1/t17-,21+/m1/s1
InChIKeyDESZOJHKHOMOND-UTKZUKDTSA-O
XLogP2.58
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 52.58
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-ethoxyphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656522
1-(4-ethoxyphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656513
1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696323
1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea
CID 8679200
1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 2326099
1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylurea
CID 2325919
N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide
CID 2326065
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696315
1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149819
1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea
CID 2326049
1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8684247
2-cyclopentyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
CID 2510636

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea (CID 8656636) is 1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea is CCc1ccc(NC(=S)N[C@H](C)[C@@H](c2ccccc2)[NH+]2CCOCC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
The InChIKey is DESZOJHKHOMOND-UTKZUKDTSA-O. The full InChI is InChI=1S/C22H29N3OS/c1-3-18-9-11-20(12-10-18)24-22(27)23-17(2)21(19-7-5-4-6-8-19)25-13-15-26-16-14-25/h4-12,17,21H,3,13-16H2,1-2H3,(H2,23,24,27)/p+1/t17-,21+/m1/s1.
What are the key properties of 1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea has a molecular weight of 384.57 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 8656636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).