1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea

C18H19N3OS — CID 87436027

IUPAC1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea
SMILESCc1ccc2onc(NC(=S)Nc3ccccc3C(C)C)c2c1
InChIInChI=1S/C18H19N3OS/c1-11(2)13-6-4-5-7-15(13)19-18(23)20-17-14-10-12(3)8-9-16(14)22-21-17/h4-11H,1-3H3,(H2,19,20,21,23)
InChIKeyGTHJABIVYCOQFQ-UHFFFAOYSA-N
MW325.44 g/mol
LogP5.07
Rot. Bonds3

About 1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea

1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 87436027) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea
PubChem CID87436027
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea
SMILESCc1ccc2onc(NC(=S)Nc3ccccc3C(C)C)c2c1
InChIInChI=1S/C18H19N3OS/c1-11(2)13-6-4-5-7-15(13)19-18(23)20-17-14-10-12(3)8-9-16(14)22-21-17/h4-11H,1-3H3,(H2,19,20,21,23)
InChIKeyGTHJABIVYCOQFQ-UHFFFAOYSA-N
XLogP5.07
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.44
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)thiourea
CID 87432563
1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2421699
1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2444077
ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate
CID 15983624
N-(2-propan-2-ylphenyl)ethanethioamide
CID 123184700
1-ethyl-3-(2-propan-2-ylphenyl)thiourea
CID 8626597
1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea
CID 43384666
2-chloro-N-(5-methyl-1,2-benzoxazol-3-yl)pyridine-3-carboxamide
CID 87388292
2-(5-methyl-1,2-benzoxazol-3-yl)-N-(2-methylphenyl)acetamide
CID 22519860
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958740
2-methoxy-3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17099552
(5-methyl-1,2-benzoxazol-3-yl)methanol
CID 119083461

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea (CID 87436027) is 1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea is Cc1ccc2onc(NC(=S)Nc3ccccc3C(C)C)c2c1.
What is the InChIKey of 1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea?
The InChIKey is GTHJABIVYCOQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-11(2)13-6-4-5-7-15(13)19-18(23)20-17-14-10-12(3)8-9-16(14)22-21-17/h4-11H,1-3H3,(H2,19,20,21,23).
What are the key properties of 1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea?
1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 325.44 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 87436027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).