1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea

C16H16N4O2S — CID 17284318

IUPAC1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NCc3ccn(C)n3)ccc12
InChIInChI=1S/C16H16N4O2S/c1-10-7-15(21)22-14-8-11(3-4-13(10)14)18-16(23)17-9-12-5-6-20(2)19-12/h3-8H,9H2,1-2H3,(H2,17,18,23)
InChIKeyFGOIQVPFRLZMOQ-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.32
Rot. Bonds3

About 1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea

1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 17284318) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea
PubChem CID17284318
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NCc3ccn(C)n3)ccc12
InChIInChI=1S/C16H16N4O2S/c1-10-7-15(21)22-14-8-11(3-4-13(10)14)18-16(23)17-9-12-5-6-20(2)19-12/h3-8H,9H2,1-2H3,(H2,17,18,23)
InChIKeyFGOIQVPFRLZMOQ-UHFFFAOYSA-N
XLogP2.32
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea (CID 17284318) is 1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea is Cc1cc(=O)oc2cc(NC(=S)NCc3ccn(C)n3)ccc12.
What is the InChIKey of 1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is FGOIQVPFRLZMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-10-7-15(21)22-14-8-11(3-4-13(10)14)18-16(23)17-9-12-5-6-20(2)19-12/h3-8H,9H2,1-2H3,(H2,17,18,23).
What are the key properties of 1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 328.40 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-oxochromen-7-yl)-3-[(1-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 17284318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).