3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea

C21H22N2O2S — CID 8679459

IUPAC3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea
SMILESCc1ccc(C)c(NC(=S)N(Cc2ccco2)Cc2ccccc2O)c1
InChIInChI=1S/C21H22N2O2S/c1-15-9-10-16(2)19(12-15)22-21(26)23(14-18-7-5-11-25-18)13-17-6-3-4-8-20(17)24/h3-12,24H,13-14H2,1-2H3,(H,22,26)
InChIKeyIUQIHHTVNXKLNN-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.00
Rot. Bonds5

About 3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea

3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea (PubChem CID 8679459) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea
PubChem CID8679459
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea
SMILESCc1ccc(C)c(NC(=S)N(Cc2ccco2)Cc2ccccc2O)c1
InChIInChI=1S/C21H22N2O2S/c1-15-9-10-16(2)19(12-15)22-21(26)23(14-18-7-5-11-25-18)13-17-6-3-4-8-20(17)24/h3-12,24H,13-14H2,1-2H3,(H,22,26)
InChIKeyIUQIHHTVNXKLNN-UHFFFAOYSA-N
XLogP5.00
TPSA48.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea
CID 8679460
3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510906
1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)-1-[(3-methylphenyl)methyl]thiourea
CID 5216398
1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 17388192
1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 5099180
3-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141828
3-(2-fluorophenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 8727183
N-(furan-2-ylmethyl)-N-[(2-hydroxyphenyl)methyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 78828421
3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 5170461
1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea
CID 100755959
N-(furan-2-ylmethyl)-N-[(2-hydroxyphenyl)methyl]-3-(3-methylphenyl)propanamide
CID 134032585
N-(2,5-dimethylphenyl)-2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]propanamide
CID 42897193

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea?
The IUPAC name of 3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea (CID 8679459) is 3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea is Cc1ccc(C)c(NC(=S)N(Cc2ccco2)Cc2ccccc2O)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea?
The InChIKey is IUQIHHTVNXKLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-15-9-10-16(2)19(12-15)22-21(26)23(14-18-7-5-11-25-18)13-17-6-3-4-8-20(17)24/h3-12,24H,13-14H2,1-2H3,(H,22,26).
What are the key properties of 3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea?
3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea has a molecular weight of 366.49 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea is sourced from PubChem (CID 8679459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).