1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea

C21H27N3OS — CID 8564086

IUPAC1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@@H](CN2CCOCC2)c2ccccc2)c1
InChIInChI=1S/C21H27N3OS/c1-16-8-9-17(2)19(14-16)22-21(26)23-20(18-6-4-3-5-7-18)15-24-10-12-25-13-11-24/h3-9,14,20H,10-13,15H2,1-2H3,(H2,22,23,26)/t20-/m0/s1
InChIKeyDKMBHMXMTVOZBO-FQEVSTJZSA-N
MW369.53 g/mol
LogP3.66
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea

1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea (PubChem CID 8564086) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea
PubChem CID8564086
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@@H](CN2CCOCC2)c2ccccc2)c1
InChIInChI=1S/C21H27N3OS/c1-16-8-9-17(2)19(14-16)22-21(26)23-20(18-6-4-3-5-7-18)15-24-10-12-25-13-11-24/h3-9,14,20H,10-13,15H2,1-2H3,(H2,22,23,26)/t20-/m0/s1
InChIKeyDKMBHMXMTVOZBO-FQEVSTJZSA-N
XLogP3.66
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 ≤ 53.66
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-(2,5-dimethylphenyl)-3-[(1S)-2-morpholin-4-yl-1-phenylethyl]thiourea
CID 8564089
1-(2-methylphenyl)-3-[(1S)-2-morpholin-4-yl-1-phenylethyl]thiourea
CID 8564027
1-(2,3-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea
CID 8564078
1-(2-fluorophenyl)-3-[(1S)-2-morpholin-4-yl-1-phenylethyl]thiourea
CID 8564030
1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656601
1-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8563544
3,5-dimethyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]benzamide
CID 25485403
[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamic acid
CID 68931667
3-(2,4-dimethylphenyl)-N-(2-morpholin-4-yl-1-phenylethyl)propanamide
CID 24649384
1-(4-methoxyphenyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8563489
2-(4-methylphenyl)sulfanyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]acetamide
CID 9149582
2-(3,4-dimethylphenyl)sulfanyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]acetamide
CID 9149593

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea (CID 8564086) is 1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea is Cc1ccc(C)c(NC(=S)N[C@@H](CN2CCOCC2)c2ccccc2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea?
The InChIKey is DKMBHMXMTVOZBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-16-8-9-17(2)19(14-16)22-21(26)23-20(18-6-4-3-5-7-18)15-24-10-12-25-13-11-24/h3-9,14,20H,10-13,15H2,1-2H3,(H2,22,23,26)/t20-/m0/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea?
1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea has a molecular weight of 369.53 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea is sourced from PubChem (CID 8564086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).