1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea

C21H22N2OS — CID 4153840

IUPAC1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CN(Cc2ccco2)C(=S)Nc2ccccc2C)cc1
InChIInChI=1S/C21H22N2OS/c1-16-9-11-18(12-10-16)14-23(15-19-7-5-13-24-19)21(25)22-20-8-4-3-6-17(20)2/h3-13H,14-15H2,1-2H3,(H,22,25)
InChIKeyXLIYJJAKKKXIRW-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.30
Rot. Bonds5

About 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea

1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea (PubChem CID 4153840) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea
PubChem CID4153840
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CN(Cc2ccco2)C(=S)Nc2ccccc2C)cc1
InChIInChI=1S/C21H22N2OS/c1-16-9-11-18(12-10-16)14-23(15-19-7-5-13-24-19)21(25)22-20-8-4-3-6-17(20)2/h3-13H,14-15H2,1-2H3,(H,22,25)
InChIKeyXLIYJJAKKKXIRW-UHFFFAOYSA-N
XLogP5.30
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea (CID 4153840) is 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CN(Cc2ccco2)C(=S)Nc2ccccc2C)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea?
The InChIKey is XLIYJJAKKKXIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-16-9-11-18(12-10-16)14-23(15-19-7-5-13-24-19)21(25)22-20-8-4-3-6-17(20)2/h3-13H,14-15H2,1-2H3,(H,22,25).
What are the key properties of 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea?
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea has a molecular weight of 350.49 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 4153840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).