1-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea

C17H20N2OS — CID 2918685

IUPAC1-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
SMILESCc1ccc(NC(=S)NCC(O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H20N2OS/c1-12-8-9-15(13(2)10-12)19-17(21)18-11-16(20)14-6-4-3-5-7-14/h3-10,16,20H,11H2,1-2H3,(H2,18,19,21)
InChIKeyMSVJEKPYEMQOCJ-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.32
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea

1-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea (PubChem CID 2918685) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
PubChem CID2918685
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
SMILESCc1ccc(NC(=S)NCC(O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H20N2OS/c1-12-8-9-15(13(2)10-12)19-17(21)18-11-16(20)14-6-4-3-5-7-14/h3-10,16,20H,11H2,1-2H3,(H2,18,19,21)
InChIKeyMSVJEKPYEMQOCJ-UHFFFAOYSA-N
XLogP3.32
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.32
H-Bond Donors ≤ 53
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-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea (CID 2918685) is 1-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea is Cc1ccc(NC(=S)NCC(O)c2ccccc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea?
The InChIKey is MSVJEKPYEMQOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12-8-9-15(13(2)10-12)19-17(21)18-11-16(20)14-6-4-3-5-7-14/h3-10,16,20H,11H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea?
1-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea has a molecular weight of 300.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea is sourced from PubChem (CID 2918685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).