1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea

C18H19N3O3S — CID 19687492

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)Nc3cc(C(C)(C)C)on3)ccc12
InChIInChI=1S/C18H19N3O3S/c1-10-7-16(22)23-13-8-11(5-6-12(10)13)19-17(25)20-15-9-14(24-21-15)18(2,3)4/h5-9H,1-4H3,(H2,19,20,21,25)
InChIKeyAJXQDIWGWNRDDX-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.20
Rot. Bonds2

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 19687492) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID19687492
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)Nc3cc(C(C)(C)C)on3)ccc12
InChIInChI=1S/C18H19N3O3S/c1-10-7-16(22)23-13-8-11(5-6-12(10)13)19-17(25)20-15-9-14(24-21-15)18(2,3)4/h5-9H,1-4H3,(H2,19,20,21,25)
InChIKeyAJXQDIWGWNRDDX-UHFFFAOYSA-N
XLogP4.20
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
CID 19655624
1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 17297796
1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea
CID 19680130
1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea
CID 110749119
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea
CID 19687440
1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea
CID 2210606
1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650553
1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650890
1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea
CID 19651148
1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 17299503
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 2955036
N-(4-methyl-2-oxochromen-7-yl)pyridine-4-carboxamide
CID 18170333

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 19687492) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea is Cc1cc(=O)oc2cc(NC(=S)Nc3cc(C(C)(C)C)on3)ccc12.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is AJXQDIWGWNRDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-10-7-16(22)23-13-8-11(5-6-12(10)13)19-17(25)20-15-9-14(24-21-15)18(2,3)4/h5-9H,1-4H3,(H2,19,20,21,25).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 357.44 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 19687492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).