N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide

C22H29N2OS+ — CID 2326065

IUPACN-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide
SMILESC[C@H](NC(=S)CCc1ccccc1)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C22H28N2OS/c1-18(23-21(26)13-12-19-8-4-2-5-9-19)22(20-10-6-3-7-11-20)24-14-16-25-17-15-24/h2-11,18,22H,12-17H2,1H3,(H,23,26)/p+1/t18-,22+/m0/s1
InChIKeySTUGGEMQWKTUDZ-PGRDOPGGSA-O
MW369.55 g/mol
LogP2.58
Rot. Bonds7

About N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide

N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide (PubChem CID 2326065) has the molecular formula C22H29N2OS+ and a molecular weight of 369.55 g/mol. Its IUPAC name is N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide
PubChem CID2326065
Molecular FormulaC22H29N2OS+
Molecular Weight369.55 g/mol
Exact Mass369.20
IUPAC NameN-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide
SMILESC[C@H](NC(=S)CCc1ccccc1)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C22H28N2OS/c1-18(23-21(26)13-12-19-8-4-2-5-9-19)22(20-10-6-3-7-11-20)24-14-16-25-17-15-24/h2-11,18,22H,12-17H2,1H3,(H,23,26)/p+1/t18-,22+/m0/s1
InChIKeySTUGGEMQWKTUDZ-PGRDOPGGSA-O
XLogP2.58
TPSA25.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-(2-phenylethyl)thiourea
CID 8679200
N-[(1S,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide
CID 2326068
1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656636
1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylurea
CID 2325919
1-(4-ethoxyphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656522
1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 2326099
4-chloro-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]benzamide
CID 2328030
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
2-(4-methylpiperidin-1-ium-1-yl)-N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
CID 8558211
1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea
CID 2326049
5-methyl-N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiophene-2-carboxamide
CID 2510663

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide?
The IUPAC name of N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide (CID 2326065) is N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide.
What is the SMILES notation for N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide?
The canonical SMILES for N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide is C[C@H](NC(=S)CCc1ccccc1)[C@H](c1ccccc1)[NH+]1CCOCC1.
What is the InChIKey of N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide?
The InChIKey is STUGGEMQWKTUDZ-PGRDOPGGSA-O. The full InChI is InChI=1S/C22H28N2OS/c1-18(23-21(26)13-12-19-8-4-2-5-9-19)22(20-10-6-3-7-11-20)24-14-16-25-17-15-24/h2-11,18,22H,12-17H2,1H3,(H,23,26)/p+1/t18-,22+/m0/s1.
What are the key properties of N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide?
N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide has a molecular weight of 369.55 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide is sourced from PubChem (CID 2326065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).