1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea

C18H22N2OS — CID 133217057

IUPAC1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea
SMILESCc1ccc(NC(=S)NC(C)COc2ccccc2)c(C)c1
InChIInChI=1S/C18H22N2OS/c1-13-9-10-17(14(2)11-13)20-18(22)19-15(3)12-21-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,19,20,22)
InChIKeyAEXHZCYGQMJOSQ-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.06
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea

1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea (PubChem CID 133217057) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea
PubChem CID133217057
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea
SMILESCc1ccc(NC(=S)NC(C)COc2ccccc2)c(C)c1
InChIInChI=1S/C18H22N2OS/c1-13-9-10-17(14(2)11-13)20-18(22)19-15(3)12-21-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,19,20,22)
InChIKeyAEXHZCYGQMJOSQ-UHFFFAOYSA-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-(2,4-dimethylphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 99643588
ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate
CID 133217099
1-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylthiourea
CID 99997474
1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea
CID 100750928
1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea
CID 2363033
1-(2,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750356
1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 100752115
2,4-dimethyl-N-[(2S)-1-phenoxypropan-2-yl]benzamide
CID 94625096
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenoxy)propan-2-yl]thiourea
CID 133154738
1-(6-methyl-2-pyridinyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750904
1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217062
2,5-dimethyl-N-[(2R)-1-phenoxypropan-2-yl]benzamide
CID 94625056

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea (CID 133217057) is 1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea is Cc1ccc(NC(=S)NC(C)COc2ccccc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea?
The InChIKey is AEXHZCYGQMJOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13-9-10-17(14(2)11-13)20-18(22)19-15(3)12-21-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea?
1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)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-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea is sourced from PubChem (CID 133217057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).