1-benzyl-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea

C21H22N2S2 — CID 4246039

IUPAC1-benzyl-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccccc2)Cc2cccs2)c(C)c1
InChIInChI=1S/C21H22N2S2/c1-16-10-11-20(17(2)13-16)22-21(24)23(15-19-9-6-12-25-19)14-18-7-4-3-5-8-18/h3-13H,14-15H2,1-2H3,(H,22,24)
InChIKeyJRUCTBFTKDMESM-UHFFFAOYSA-N
MW366.56 g/mol
LogP5.76
Rot. Bonds5

About 1-benzyl-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea

1-benzyl-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4246039) has the molecular formula C21H22N2S2 and a molecular weight of 366.56 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4246039
Molecular FormulaC21H22N2S2
Molecular Weight366.56 g/mol
Exact Mass366.12
IUPAC Name1-benzyl-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccccc2)Cc2cccs2)c(C)c1
InChIInChI=1S/C21H22N2S2/c1-16-10-11-20(17(2)13-16)22-21(24)23(15-19-9-6-12-25-19)14-18-7-4-3-5-8-18/h3-13H,14-15H2,1-2H3,(H,22,24)
InChIKeyJRUCTBFTKDMESM-UHFFFAOYSA-N
XLogP5.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.56
LogP ≤ 55.76
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-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4246039) is 1-benzyl-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1ccc(NC(=S)N(Cc2ccccc2)Cc2cccs2)c(C)c1.
What is the InChIKey of 1-benzyl-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is JRUCTBFTKDMESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S2/c1-16-10-11-20(17(2)13-16)22-21(24)23(15-19-9-6-12-25-19)14-18-7-4-3-5-8-18/h3-13H,14-15H2,1-2H3,(H,22,24).
What are the key properties of 1-benzyl-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-benzyl-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 366.56 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4246039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).