1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea

C21H28N2O2S — CID 3757180

IUPAC1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea
SMILESCc1cc(O)c(C(C)C)cc1NC(=S)Nc1cc(C(C)C)c(O)cc1C
InChIInChI=1S/C21H28N2O2S/c1-11(2)15-9-17(13(5)7-19(15)24)22-21(26)23-18-10-16(12(3)4)20(25)8-14(18)6/h7-12,24-25H,1-6H3,(H2,22,23,26)
InChIKeyPYYQOOZYVPLIRE-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.77
Rot. Bonds4

About 1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea

1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea (PubChem CID 3757180) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea
PubChem CID3757180
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea
SMILESCc1cc(O)c(C(C)C)cc1NC(=S)Nc1cc(C(C)C)c(O)cc1C
InChIInChI=1S/C21H28N2O2S/c1-11(2)15-9-17(13(5)7-19(15)24)22-21(26)23-18-10-16(12(3)4)20(25)8-14(18)6/h7-12,24-25H,1-6H3,(H2,22,23,26)
InChIKeyPYYQOOZYVPLIRE-UHFFFAOYSA-N
XLogP5.77
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-(methylamino)-2-propan-2-ylphenol
CID 82266002
4-(hydroxyamino)-5-methyl-2-propan-2-ylphenol
CID 51003755
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide
CID 2223120
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-methylbenzamide
CID 706309
2,6-difluoro-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide
CID 138811101
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474826
2-(1-hydroxycyclopentyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)acetamide
CID 75386664
5-tert-butyl-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylfuran-3-carboxamide
CID 748446
4-chloro-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19266753
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-methylsulfanylthiophene-2-carboxamide
CID 75430929
4-chloro-5-methyl-2-propan-2-ylphenol
CID 160599975
1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2444077

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea?
The IUPAC name of 1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea (CID 3757180) is 1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea is Cc1cc(O)c(C(C)C)cc1NC(=S)Nc1cc(C(C)C)c(O)cc1C.
What is the InChIKey of 1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea?
The InChIKey is PYYQOOZYVPLIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-11(2)15-9-17(13(5)7-19(15)24)22-21(26)23-18-10-16(12(3)4)20(25)8-14(18)6/h7-12,24-25H,1-6H3,(H2,22,23,26).
What are the key properties of 1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea?
1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea has a molecular weight of 372.53 g/mol, XLogP of 5.77, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 3757180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).