[4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea

C18H19N3O2S — CID 135953111

IUPAC[4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea
SMILESCc1cc(NC(N)=S)cc(-c2nc3cc(C(C)C)ccc3o2)c1O
InChIInChI=1S/C18H19N3O2S/c1-9(2)11-4-5-15-14(7-11)21-17(23-15)13-8-12(20-18(19)24)6-10(3)16(13)22/h4-9,22H,1-3H3,(H3,19,20,24)
InChIKeyDBUJRFMADYXLCR-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.29
Rot. Bonds3

About [4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea

[4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea (PubChem CID 135953111) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is [4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea.

Molecular Properties

Compound Name[4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea
PubChem CID135953111
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name[4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea
SMILESCc1cc(NC(N)=S)cc(-c2nc3cc(C(C)C)ccc3o2)c1O
InChIInChI=1S/C18H19N3O2S/c1-9(2)11-4-5-15-14(7-11)21-17(23-15)13-8-12(20-18(19)24)6-10(3)16(13)22/h4-9,22H,1-3H3,(H3,19,20,24)
InChIKeyDBUJRFMADYXLCR-UHFFFAOYSA-N
XLogP4.29
TPSA84.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea?
The IUPAC name of [4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea (CID 135953111) is [4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea.
What is the SMILES notation for [4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea?
The canonical SMILES for [4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea is Cc1cc(NC(N)=S)cc(-c2nc3cc(C(C)C)ccc3o2)c1O.
What is the InChIKey of [4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea?
The InChIKey is DBUJRFMADYXLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-9(2)11-4-5-15-14(7-11)21-17(23-15)13-8-12(20-18(19)24)6-10(3)16(13)22/h4-9,22H,1-3H3,(H3,19,20,24).
What are the key properties of [4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea?
[4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea has a molecular weight of 341.44 g/mol, XLogP of 4.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea is sourced from PubChem (CID 135953111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).