1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea

C17H16N4O2S — CID 17297796

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(C)nc(NC(=S)Nc2ccc3c(C)cc(=O)oc3c2)n1
InChIInChI=1S/C17H16N4O2S/c1-9-6-15(22)23-14-8-12(4-5-13(9)14)20-17(24)21-16-18-10(2)7-11(3)19-16/h4-8H,1-3H3,(H2,18,19,20,21,24)
InChIKeyLFRJQMXAYFFBJF-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.32
Rot. Bonds2

About 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea

1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 17297796) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID17297796
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(C)nc(NC(=S)Nc2ccc3c(C)cc(=O)oc3c2)n1
InChIInChI=1S/C17H16N4O2S/c1-9-6-15(22)23-14-8-12(4-5-13(9)14)20-17(24)21-16-18-10(2)7-11(3)19-16/h4-8H,1-3H3,(H2,18,19,20,21,24)
InChIKeyLFRJQMXAYFFBJF-UHFFFAOYSA-N
XLogP3.32
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.32
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-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea
CID 19680130
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19687492
1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650890
1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea
CID 19651148
1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650553
1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea
CID 2210606
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
4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide
CID 17270256
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 17297796) is 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea is Cc1cc(C)nc(NC(=S)Nc2ccc3c(C)cc(=O)oc3c2)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is LFRJQMXAYFFBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-9-6-15(22)23-14-8-12(4-5-13(9)14)20-17(24)21-16-18-10(2)7-11(3)19-16/h4-8H,1-3H3,(H2,18,19,20,21,24).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 340.41 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 17297796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).