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

C21H28N3O2S+ — CID 2326099

IUPAC1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
SMILESCOc1ccccc1NC(=S)N[C@@H](C)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C21H27N3O2S/c1-16(22-21(27)23-18-10-6-7-11-19(18)25-2)20(17-8-4-3-5-9-17)24-12-14-26-15-13-24/h3-11,16,20H,12-15H2,1-2H3,(H2,22,23,27)/p+1/t16-,20+/m0/s1
InChIKeyVXJXCIQJULAKRW-OXJNMPFZSA-O
MW386.54 g/mol
LogP2.03
Rot. Bonds6

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

1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea (PubChem CID 2326099) has the molecular formula C21H28N3O2S+ and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
PubChem CID2326099
Molecular FormulaC21H28N3O2S+
Molecular Weight386.54 g/mol
Exact Mass386.19
IUPAC Name1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
SMILESCOc1ccccc1NC(=S)N[C@@H](C)[C@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C21H27N3O2S/c1-16(22-21(27)23-18-10-6-7-11-19(18)25-2)20(17-8-4-3-5-9-17)24-12-14-26-15-13-24/h3-11,16,20H,12-15H2,1-2H3,(H2,22,23,27)/p+1/t16-,20+/m0/s1
InChIKeyVXJXCIQJULAKRW-OXJNMPFZSA-O
XLogP2.03
TPSA46.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxyphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149902
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-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656513
1-(4-ethylphenyl)-3-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656636
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-[(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-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea
CID 2326049
1-(4-fluorophenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149819
4-chloro-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]benzamide
CID 2328030
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-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea (CID 2326099) is 1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea is COc1ccccc1NC(=S)N[C@@H](C)[C@H](c1ccccc1)[NH+]1CCOCC1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
The InChIKey is VXJXCIQJULAKRW-OXJNMPFZSA-O. The full InChI is InChI=1S/C21H27N3O2S/c1-16(22-21(27)23-18-10-6-7-11-19(18)25-2)20(17-8-4-3-5-9-17)24-12-14-26-15-13-24/h3-11,16,20H,12-15H2,1-2H3,(H2,22,23,27)/p+1/t16-,20+/m0/s1.
What are the key properties of 1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea?
1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea has a molecular weight of 386.54 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 2326099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).