1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea

C16H13N3O2S — CID 19655624

IUPAC1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
SMILESCc1cc(=O)oc2cc(NC(=S)Nc3ccncc3)ccc12
InChIInChI=1S/C16H13N3O2S/c1-10-8-15(20)21-14-9-12(2-3-13(10)14)19-16(22)18-11-4-6-17-7-5-11/h2-9H,1H3,(H2,17,18,19,22)
InChIKeyHFJLHTWABXWYBB-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.31
Rot. Bonds2

About 1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea

1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea (PubChem CID 19655624) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
PubChem CID19655624
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
SMILESCc1cc(=O)oc2cc(NC(=S)Nc3ccncc3)ccc12
InChIInChI=1S/C16H13N3O2S/c1-10-8-15(20)21-14-9-12(2-3-13(10)14)19-16(22)18-11-4-6-17-7-5-11/h2-9H,1H3,(H2,17,18,19,22)
InChIKeyHFJLHTWABXWYBB-UHFFFAOYSA-N
XLogP3.31
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4,6-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
N-(4-methyl-2-oxochromen-7-yl)pyridine-4-carboxamide
CID 18170333
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19687492
1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea
CID 2210606
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-(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
4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide
CID 17270256
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19679150

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea?
The IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea (CID 19655624) is 1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea is Cc1cc(=O)oc2cc(NC(=S)Nc3ccncc3)ccc12.
What is the InChIKey of 1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea?
The InChIKey is HFJLHTWABXWYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-10-8-15(20)21-14-9-12(2-3-13(10)14)19-16(22)18-11-4-6-17-7-5-11/h2-9H,1H3,(H2,17,18,19,22).
What are the key properties of 1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea?
1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea has a molecular weight of 311.37 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea is sourced from PubChem (CID 19655624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).