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

C17H20N2OS — CID 4160327

IUPAC1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
SMILESCc1cccc(NC(=S)NCC(O)c2ccccc2)c1C
InChIInChI=1S/C17H20N2OS/c1-12-7-6-10-15(13(12)2)19-17(21)18-11-16(20)14-8-4-3-5-9-14/h3-10,16,20H,11H2,1-2H3,(H2,18,19,21)
InChIKeyYZVWCIQJBAUMHH-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.32
Rot. Bonds4

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

1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea (PubChem CID 4160327) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
PubChem CID4160327
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
SMILESCc1cccc(NC(=S)NCC(O)c2ccccc2)c1C
InChIInChI=1S/C17H20N2OS/c1-12-7-6-10-15(13(12)2)19-17(21)18-11-16(20)14-8-4-3-5-9-14/h3-10,16,20H,11H2,1-2H3,(H2,18,19,21)
InChIKeyYZVWCIQJBAUMHH-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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Related Compounds

1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 7028878
1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198
1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea
CID 4844611
N'-(2,3-dimethylphenyl)-N-(3-hydroxy-3-phenylpropyl)oxamide
CID 71782301
1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8625648
1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 23880166
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea
CID 8656397
[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658749
1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 799934
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
CID 7941891
1-(3,5-dimethoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 799360

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea (CID 4160327) is 1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea is Cc1cccc(NC(=S)NCC(O)c2ccccc2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea?
The InChIKey is YZVWCIQJBAUMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12-7-6-10-15(13(12)2)19-17(21)18-11-16(20)14-8-4-3-5-9-14/h3-10,16,20H,11H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea?
1-(2,3-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-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea is sourced from PubChem (CID 4160327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).