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

C22H30N3OS+ — CID 8679200

IUPAC1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea
SMILESC[C@@H](NC(=S)NCCc1ccccc1)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C22H29N3OS/c1-18(24-22(27)23-13-12-19-8-4-2-5-9-19)21(20-10-6-3-7-11-20)25-14-16-26-17-15-25/h2-11,18,21H,12-17H2,1H3,(H2,23,24,27)/p+1/t18-,21-/m1/s1
InChIKeyUUAWJAKPKCRPFC-WIYYLYMNSA-O
MW384.57 g/mol
LogP1.74
Rot. Bonds7

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

1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea (PubChem CID 8679200) has the molecular formula C22H30N3OS+ and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea
PubChem CID8679200
Molecular FormulaC22H30N3OS+
Molecular Weight384.57 g/mol
Exact Mass384.21
IUPAC Name1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea
SMILESC[C@@H](NC(=S)NCCc1ccccc1)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C22H29N3OS/c1-18(24-22(27)23-13-12-19-8-4-2-5-9-19)21(20-10-6-3-7-11-20)25-14-16-26-17-15-25/h2-11,18,21H,12-17H2,1H3,(H2,23,24,27)/p+1/t18-,21-/m1/s1
InChIKeyUUAWJAKPKCRPFC-WIYYLYMNSA-O
XLogP1.74
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 51.74
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

N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide
CID 2326065
1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656636
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-(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
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696315
1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696323
1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea
CID 2326049
2-cyclopentyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
CID 2510636
4-chloro-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]benzamide
CID 2328030
1-(2-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 17284156

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea (CID 8679200) is 1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea is C[C@@H](NC(=S)NCCc1ccccc1)[C@H](c1ccccc1)[NH+]1CCOCC1.
What is the InChIKey of 1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea?
The InChIKey is UUAWJAKPKCRPFC-WIYYLYMNSA-O. The full InChI is InChI=1S/C22H29N3OS/c1-18(24-22(27)23-13-12-19-8-4-2-5-9-19)21(20-10-6-3-7-11-20)25-14-16-26-17-15-25/h2-11,18,21H,12-17H2,1H3,(H2,23,24,27)/p+1/t18-,21-/m1/s1.
What are the key properties of 1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea?
1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea has a molecular weight of 384.57 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 8679200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).