1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea

C22H20N2O2S — CID 17267872

IUPAC1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea
SMILESCOc1cc2c(cc1NC(=S)Nc1cc(C)cc(C)c1)oc1ccccc12
InChIInChI=1S/C22H20N2O2S/c1-13-8-14(2)10-15(9-13)23-22(27)24-18-12-20-17(11-21(18)25-3)16-6-4-5-7-19(16)26-20/h4-12H,1-3H3,(H2,23,24,27)
InChIKeyMJFBSRMHMTYVQY-UHFFFAOYSA-N
MW376.48 g/mol
LogP6.02
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea

1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea (PubChem CID 17267872) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea
PubChem CID17267872
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea
SMILESCOc1cc2c(cc1NC(=S)Nc1cc(C)cc(C)c1)oc1ccccc12
InChIInChI=1S/C22H20N2O2S/c1-13-8-14(2)10-15(9-13)23-22(27)24-18-12-20-17(11-21(18)25-3)16-6-4-5-7-19(16)26-20/h4-12H,1-3H3,(H2,23,24,27)
InChIKeyMJFBSRMHMTYVQY-UHFFFAOYSA-N
XLogP6.02
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 56.02
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-methoxydibenzofuran-3-yl)-3-(4-phenoxyphenyl)thiourea
CID 23823921
3,5-dimethoxy-N-[(2-methoxydibenzofuran-3-yl)carbamothioyl]benzamide
CID 3762695
1-(2-methoxydibenzofuran-3-yl)-3-(3-methylsulfanylpropyl)thiourea
CID 8627344
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea
CID 11919267
methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 19677632
1-ethyl-3-(2-methoxydibenzofuran-3-yl)urea
CID 86976519
N-(2-methoxydibenzofuran-3-yl)-5-methylthiophene-3-carboxamide
CID 2971310
2-(2,5-dimethylphenoxy)-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2911367
2-hydroxy-N-(2-methoxydibenzofuran-3-yl)cyclopentane-1-carboxamide
CID 110013791
N-(2-methoxydibenzofuran-3-yl)-3,3-diphenylpropanamide
CID 2935191
2,4-dimethoxy-N-(2-methoxydibenzofuran-3-yl)benzamide
CID 2884928
N-(2-methoxydibenzofuran-3-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119674201

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea (CID 17267872) is 1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea is COc1cc2c(cc1NC(=S)Nc1cc(C)cc(C)c1)oc1ccccc12.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea?
The InChIKey is MJFBSRMHMTYVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-13-8-14(2)10-15(9-13)23-22(27)24-18-12-20-17(11-21(18)25-3)16-6-4-5-7-19(16)26-20/h4-12H,1-3H3,(H2,23,24,27).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea?
1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea has a molecular weight of 376.48 g/mol, XLogP of 6.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea is sourced from PubChem (CID 17267872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).