1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea

C18H22N2OS — CID 99643583

IUPAC1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)COc2ccccc2C)cc1
InChIInChI=1S/C18H22N2OS/c1-13-8-10-16(11-9-13)20-18(22)19-15(3)12-21-17-7-5-4-6-14(17)2/h4-11,15H,12H2,1-3H3,(H2,19,20,22)/t15-/m1/s1
InChIKeyRQTYWHQWXXCWCF-OAHLLOKOSA-N
MW314.45 g/mol
LogP4.06
Rot. Bonds5

About 1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea

1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea (PubChem CID 99643583) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
PubChem CID99643583
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)COc2ccccc2C)cc1
InChIInChI=1S/C18H22N2OS/c1-13-8-10-16(11-9-13)20-18(22)19-15(3)12-21-17-7-5-4-6-14(17)2/h4-11,15H,12H2,1-3H3,(H2,19,20,22)/t15-/m1/s1
InChIKeyRQTYWHQWXXCWCF-OAHLLOKOSA-N
XLogP4.06
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.06
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-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 47511471
1-[1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 133217120
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 100751024
1-(2,4-dimethylphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 99643588
1-(3-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491
1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100707477
1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045497
1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706550
1-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylthiourea
CID 99997474
1-(2-ethoxyphenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706087
1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706242
methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100706696

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea (CID 99643583) is 1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)N[C@H](C)COc2ccccc2C)cc1.
What is the InChIKey of 1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea?
The InChIKey is RQTYWHQWXXCWCF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13-8-10-16(11-9-13)20-18(22)19-15(3)12-21-17-7-5-4-6-14(17)2/h4-11,15H,12H2,1-3H3,(H2,19,20,22)/t15-/m1/s1.
What are the key properties of 1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea?
1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea has a molecular weight of 314.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 99643583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).