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

C20H24ClFN3OS+ — CID 8696323

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(F)c(Cl)c1)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C20H23ClFN3OS/c1-14(23-20(27)24-16-7-8-18(22)17(21)13-16)19(15-5-3-2-4-6-15)25-9-11-26-12-10-25/h2-8,13-14,19H,9-12H2,1H3,(H2,23,24,27)/p+1/t14-,19-/m1/s1
InChIKeyOCCCEEWWXRNOJM-AUUYWEPGSA-O
MW408.95 g/mol
LogP2.81
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea (PubChem CID 8696323) has the molecular formula C20H24ClFN3OS+ and a molecular weight of 408.95 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
PubChem CID8696323
Molecular FormulaC20H24ClFN3OS+
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(F)c(Cl)c1)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C20H23ClFN3OS/c1-14(23-20(27)24-16-7-8-18(22)17(21)13-16)19(15-5-3-2-4-6-15)25-9-11-26-12-10-25/h2-8,13-14,19H,9-12H2,1H3,(H2,23,24,27)/p+1/t14-,19-/m1/s1
InChIKeyOCCCEEWWXRNOJM-AUUYWEPGSA-O
XLogP2.81
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 52.81
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-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656636
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696315
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-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149819
1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 2326099
1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea
CID 2326049
4-chloro-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]benzamide
CID 2328030
1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea
CID 8679200
1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylurea
CID 2325919
1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216290
1-(3,4-dichlorophenyl)-3-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea
CID 40648044

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea (CID 8696323) is 1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea is C[C@@H](NC(=S)Nc1ccc(F)c(Cl)c1)[C@H](c1ccccc1)[NH+]1CCOCC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
The InChIKey is OCCCEEWWXRNOJM-AUUYWEPGSA-O. The full InChI is InChI=1S/C20H23ClFN3OS/c1-14(23-20(27)24-16-7-8-18(22)17(21)13-16)19(15-5-3-2-4-6-15)25-9-11-26-12-10-25/h2-8,13-14,19H,9-12H2,1H3,(H2,23,24,27)/p+1/t14-,19-/m1/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea has a molecular weight of 408.95 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 8696323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).