1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea

C20H26N2OS — CID 8559853

IUPAC1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea
SMILESCc1ccc(NC(=S)NCCCO[C@H](C)c2ccccc2)cc1C
InChIInChI=1S/C20H26N2OS/c1-15-10-11-19(14-16(15)2)22-20(24)21-12-7-13-23-17(3)18-8-5-4-6-9-18/h4-6,8-11,14,17H,7,12-13H2,1-3H3,(H2,21,22,24)/t17-/m1/s1
InChIKeyAMKNRULLENQGAM-QGZVFWFLSA-N
MW342.51 g/mol
LogP4.76
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea

1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea (PubChem CID 8559853) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea
PubChem CID8559853
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea
SMILESCc1ccc(NC(=S)NCCCO[C@H](C)c2ccccc2)cc1C
InChIInChI=1S/C20H26N2OS/c1-15-10-11-19(14-16(15)2)22-20(24)21-12-7-13-23-17(3)18-8-5-4-6-9-18/h4-6,8-11,14,17H,7,12-13H2,1-3H3,(H2,21,22,24)/t17-/m1/s1
InChIKeyAMKNRULLENQGAM-QGZVFWFLSA-N
XLogP4.76
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea
CID 8559793
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
CID 8600302
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618117
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
2-amino-3-phenyl-N-[3-(1-phenylethoxy)propyl]propanamide;hydrochloride
CID 119273566
1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea
CID 9231570
1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea
CID 43076238
2-amino-2-(4-methylphenyl)-N-[3-(1-phenylethoxy)propyl]acetamide
CID 120666814
methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate
CID 9094173
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea (CID 8559853) is 1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea is Cc1ccc(NC(=S)NCCCO[C@H](C)c2ccccc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea?
The InChIKey is AMKNRULLENQGAM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-15-10-11-19(14-16(15)2)22-20(24)21-12-7-13-23-17(3)18-8-5-4-6-9-18/h4-6,8-11,14,17H,7,12-13H2,1-3H3,(H2,21,22,24)/t17-/m1/s1.
What are the key properties of 1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea?
1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea has a molecular weight of 342.51 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea is sourced from PubChem (CID 8559853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).