[4-hydroxy-3-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea

C16H15N3O2S — CID 135953115

IUPAC[4-hydroxy-3-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea
SMILESCc1cc(NC(N)=S)cc(-c2nc3cccc(C)c3o2)c1O
InChIInChI=1S/C16H15N3O2S/c1-8-4-3-5-12-14(8)21-15(19-12)11-7-10(18-16(17)22)6-9(2)13(11)20/h3-7,20H,1-2H3,(H3,17,18,22)
InChIKeyKTMHADMHFGIJDU-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.47
Rot. Bonds2

About [4-hydroxy-3-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea

[4-hydroxy-3-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea (PubChem CID 135953115) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is [4-hydroxy-3-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea.

Molecular Properties

Compound Name[4-hydroxy-3-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea
PubChem CID135953115
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name[4-hydroxy-3-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea
SMILESCc1cc(NC(N)=S)cc(-c2nc3cccc(C)c3o2)c1O
InChIInChI=1S/C16H15N3O2S/c1-8-4-3-5-12-14(8)21-15(19-12)11-7-10(18-16(17)22)6-9(2)13(11)20/h3-7,20H,1-2H3,(H3,17,18,22)
InChIKeyKTMHADMHFGIJDU-UHFFFAOYSA-N
XLogP3.47
TPSA84.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.47
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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Related Compounds

[4-hydroxy-3-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiourea
CID 135953111
2-(2-methylphenyl)-1,3-benzoxazol-7-ol
CID 84689691
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]furan-2-carboxamide
CID 135416435
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 135718037
[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea
CID 50880019
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-2-methoxybenzamide
CID 135645647
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-2-(3-methylphenoxy)acetamide
CID 135645547
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide
CID 4045949
2-fluoro-N-[4-hydroxy-3-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 135477395
7-methyl-2-(4-phenylphenyl)-1,3-benzoxazole
CID 15259011
ethane;2-(4-methoxyphenyl)-7-methyl-1,3-benzoxazole
CID 145409461
5-(7-methyl-1,3-benzoxazol-2-yl)-2-propan-2-ylphenol
CID 171512133

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea?
The IUPAC name of [4-hydroxy-3-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea (CID 135953115) is [4-hydroxy-3-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea.
What is the SMILES notation for [4-hydroxy-3-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea?
The canonical SMILES for [4-hydroxy-3-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea is Cc1cc(NC(N)=S)cc(-c2nc3cccc(C)c3o2)c1O.
What is the InChIKey of [4-hydroxy-3-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea?
The InChIKey is KTMHADMHFGIJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-8-4-3-5-12-14(8)21-15(19-12)11-7-10(18-16(17)22)6-9(2)13(11)20/h3-7,20H,1-2H3,(H3,17,18,22).
What are the key properties of [4-hydroxy-3-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea?
[4-hydroxy-3-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea has a molecular weight of 313.38 g/mol, XLogP of 3.47, 2 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-(7-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea is sourced from PubChem (CID 135953115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).