1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea

C17H20N2OS — CID 7028878

IUPAC1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
SMILESCc1ccc(C)c(NC(=S)NC[C@H](O)c2ccccc2)c1
InChIInChI=1S/C17H20N2OS/c1-12-8-9-13(2)15(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)/t16-/m0/s1
InChIKeyBMYWKXJLCSSMBB-INIZCTEOSA-N
MW300.43 g/mol
LogP3.32
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea

1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea (PubChem CID 7028878) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
PubChem CID7028878
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
SMILESCc1ccc(C)c(NC(=S)NC[C@H](O)c2ccccc2)c1
InChIInChI=1S/C17H20N2OS/c1-12-8-9-13(2)15(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)/t16-/m0/s1
InChIKeyBMYWKXJLCSSMBB-INIZCTEOSA-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-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
CID 4160327
1-(2,2-diethoxyethyl)-3-(2,5-dimethylphenyl)thiourea
CID 4845404
N-(2-hydroxy-2-phenylethyl)-2,5-dimethylbenzamide
CID 43391272
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-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(2,5-dimethylphenyl)urea
CID 51943967
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2,5-dimethylphenyl)thiourea
CID 18204254
1-(3,5-dimethoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 799360
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,5-dimethylphenyl)oxamide
CID 90581652
1-(2,5-dimethylphenyl)-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea
CID 9216135
1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 799934
N-(2-hydroxy-2-phenylethyl)-2,4,6-trimethylbenzamide
CID 43416361

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea (CID 7028878) is 1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea is Cc1ccc(C)c(NC(=S)NC[C@H](O)c2ccccc2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea?
The InChIKey is BMYWKXJLCSSMBB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12-8-9-13(2)15(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)/t16-/m0/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea?
1-(2,5-dimethylphenyl)-3-[(2R)-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-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea is sourced from PubChem (CID 7028878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).