1-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea

C17H20N2S — CID 800320

IUPAC1-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea
SMILESCc1cccc(NC(=S)NCCc2ccccc2)c1C
InChIInChI=1S/C17H20N2S/c1-13-7-6-10-16(14(13)2)19-17(20)18-12-11-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyXLDQBYVUDRXPOO-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.83
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea

1-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea (PubChem CID 800320) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea
PubChem CID800320
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name1-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea
SMILESCc1cccc(NC(=S)NCCc2ccccc2)c1C
InChIInChI=1S/C17H20N2S/c1-13-7-6-10-16(14(13)2)19-17(20)18-12-11-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyXLDQBYVUDRXPOO-UHFFFAOYSA-N
XLogP3.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea (CID 800320) is 1-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea is Cc1cccc(NC(=S)NCCc2ccccc2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is XLDQBYVUDRXPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-13-7-6-10-16(14(13)2)19-17(20)18-12-11-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea?
1-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea has a molecular weight of 284.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 800320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).