1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea

C14H20N2OS — CID 2918292

IUPAC1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NCC2CCCO2)c1
InChIInChI=1S/C14H20N2OS/c1-10-6-11(2)8-12(7-10)16-14(18)15-9-13-4-3-5-17-13/h6-8,13H,3-5,9H2,1-2H3,(H2,15,16,18)
InChIKeyGILYPAAWHXHIEH-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.77
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea

1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2918292) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2918292
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NCC2CCCO2)c1
InChIInChI=1S/C14H20N2OS/c1-10-6-11(2)8-12(7-10)16-14(18)15-9-13-4-3-5-17-13/h6-8,13H,3-5,9H2,1-2H3,(H2,15,16,18)
InChIKeyGILYPAAWHXHIEH-UHFFFAOYSA-N
XLogP2.77
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea (CID 2918292) is 1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea is Cc1cc(C)cc(NC(=S)NCC2CCCO2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is GILYPAAWHXHIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-10-6-11(2)8-12(7-10)16-14(18)15-9-13-4-3-5-17-13/h6-8,13H,3-5,9H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 264.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2918292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).