1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea

C21H22N2OS — CID 4276668

IUPAC1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccc(CN(Cc2ccccc2)C(=S)Nc2ccccc2C)o1
InChIInChI=1S/C21H22N2OS/c1-16-8-6-7-11-20(16)22-21(25)23(14-18-9-4-3-5-10-18)15-19-13-12-17(2)24-19/h3-13H,14-15H2,1-2H3,(H,22,25)
InChIKeyRANXMORBVBKZHJ-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.30
Rot. Bonds5

About 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea

1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea (PubChem CID 4276668) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea
PubChem CID4276668
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccc(CN(Cc2ccccc2)C(=S)Nc2ccccc2C)o1
InChIInChI=1S/C21H22N2OS/c1-16-8-6-7-11-20(16)22-21(25)23(14-18-9-4-3-5-10-18)15-19-13-12-17(2)24-19/h3-13H,14-15H2,1-2H3,(H,22,25)
InChIKeyRANXMORBVBKZHJ-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-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea (CID 4276668) is 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea is Cc1ccc(CN(Cc2ccccc2)C(=S)Nc2ccccc2C)o1.
What is the InChIKey of 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea?
The InChIKey is RANXMORBVBKZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-16-8-6-7-11-20(16)22-21(25)23(14-18-9-4-3-5-10-18)15-19-13-12-17(2)24-19/h3-13H,14-15H2,1-2H3,(H,22,25).
What are the key properties of 1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea?
1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)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-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 4276668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).