1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea

C16H14N2O2S2 — CID 2210606

IUPAC1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NCc3cccs3)ccc12
InChIInChI=1S/C16H14N2O2S2/c1-10-7-15(19)20-14-8-11(4-5-13(10)14)18-16(21)17-9-12-3-2-6-22-12/h2-8H,9H2,1H3,(H2,17,18,21)
InChIKeyZSIKDLYEMCRDNW-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.65
Rot. Bonds3

About 1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea

1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 2210606) has the molecular formula C16H14N2O2S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID2210606
Molecular FormulaC16H14N2O2S2
Molecular Weight330.43 g/mol
Exact Mass330.05
IUPAC Name1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NCc3cccs3)ccc12
InChIInChI=1S/C16H14N2O2S2/c1-10-7-15(19)20-14-8-11(4-5-13(10)14)18-16(21)17-9-12-3-2-6-22-12/h2-8H,9H2,1H3,(H2,17,18,21)
InChIKeyZSIKDLYEMCRDNW-UHFFFAOYSA-N
XLogP3.65
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea (CID 2210606) is 1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea is Cc1cc(=O)oc2cc(NC(=S)NCc3cccs3)ccc12.
What is the InChIKey of 1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is ZSIKDLYEMCRDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S2/c1-10-7-15(19)20-14-8-11(4-5-13(10)14)18-16(21)17-9-12-3-2-6-22-12/h2-8H,9H2,1H3,(H2,17,18,21).
What are the key properties of 1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea?
1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 330.43 g/mol, XLogP of 3.65, 3 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-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2210606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).