1-(3-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea

C13H18N2OS — CID 2900918

IUPAC1-(3-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cccc(NC(=S)NCC2CCCO2)c1
InChIInChI=1S/C13H18N2OS/c1-10-4-2-5-11(8-10)15-13(17)14-9-12-6-3-7-16-12/h2,4-5,8,12H,3,6-7,9H2,1H3,(H2,14,15,17)
InChIKeyAJWMKLWNNYDADX-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.46
Rot. Bonds3

About 1-(3-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea

1-(3-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2900918) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2900918
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-(3-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cccc(NC(=S)NCC2CCCO2)c1
InChIInChI=1S/C13H18N2OS/c1-10-4-2-5-11(8-10)15-13(17)14-9-12-6-3-7-16-12/h2,4-5,8,12H,3,6-7,9H2,1H3,(H2,14,15,17)
InChIKeyAJWMKLWNNYDADX-UHFFFAOYSA-N
XLogP2.46
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-methylphenyl)-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-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea (CID 2900918) is 1-(3-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea is Cc1cccc(NC(=S)NCC2CCCO2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is AJWMKLWNNYDADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10-4-2-5-11(8-10)15-13(17)14-9-12-6-3-7-16-12/h2,4-5,8,12H,3,6-7,9H2,1H3,(H2,14,15,17).
What are the key properties of 1-(3-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(3-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 250.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2900918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).