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

C21H27N3OS — CID 8656574

IUPAC1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
SMILESCc1cccc(NC(=S)N[C@H](C)[C@H](c2ccccc2)N2CCOCC2)c1
InChIInChI=1S/C21H27N3OS/c1-16-7-6-10-19(15-16)23-21(26)22-17(2)20(18-8-4-3-5-9-18)24-11-13-25-14-12-24/h3-10,15,17,20H,11-14H2,1-2H3,(H2,22,23,26)/t17-,20-/m1/s1
InChIKeyJPLHILYIRHGISJ-YLJYHZDGSA-N
MW369.53 g/mol
LogP3.74
Rot. Bonds5

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

1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea (PubChem CID 8656574) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
PubChem CID8656574
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
SMILESCc1cccc(NC(=S)N[C@H](C)[C@H](c2ccccc2)N2CCOCC2)c1
InChIInChI=1S/C21H27N3OS/c1-16-7-6-10-19(15-16)23-21(26)22-17(2)20(18-8-4-3-5-9-18)24-11-13-25-14-12-24/h3-10,15,17,20H,11-14H2,1-2H3,(H2,22,23,26)/t17-,20-/m1/s1
InChIKeyJPLHILYIRHGISJ-YLJYHZDGSA-N
XLogP3.74
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656530
1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656601
1-(4-chlorophenyl)-3-(1-morpholin-4-yl-1-phenylpropan-2-yl)thiourea
CID 3885285
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 5002179
1-(3,4-dichlorophenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]urea
CID 2326040
1-(3,4-dichlorophenyl)-3-[(1R,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]urea
CID 2326038
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
N-[(1S,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide
CID 2326068
N-(1-morpholin-4-yl-1-phenylpropan-2-yl)but-2-ynamide
CID 146098369
1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889189
5-methyl-N-(1-morpholin-4-yl-1-phenylpropan-2-yl)thiophene-2-carboxamide
CID 3963324

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea (CID 8656574) is 1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea is Cc1cccc(NC(=S)N[C@H](C)[C@H](c2ccccc2)N2CCOCC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea?
The InChIKey is JPLHILYIRHGISJ-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-16-7-6-10-19(15-16)23-21(26)22-17(2)20(18-8-4-3-5-9-18)24-11-13-25-14-12-24/h3-10,15,17,20H,11-14H2,1-2H3,(H2,22,23,26)/t17-,20-/m1/s1.
What are the key properties of 1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea?
1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea has a molecular weight of 369.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 8656574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).