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

C17H15N3O2S — CID 971374

IUPAC1-(4-methyl-2-oxochromen-7-yl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NCc3cccnc3)ccc12
InChIInChI=1S/C17H15N3O2S/c1-11-7-16(21)22-15-8-13(4-5-14(11)15)20-17(23)19-10-12-3-2-6-18-9-12/h2-9H,10H2,1H3,(H2,19,20,23)
InChIKeyBXNPDQGOQIWUSR-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.98
Rot. Bonds3

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

1-(4-methyl-2-oxochromen-7-yl)-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 971374) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-(4-methyl-2-oxochromen-7-yl)-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-methyl-2-oxochromen-7-yl)-3-(pyridin-3-ylmethyl)thiourea
PubChem CID971374
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name1-(4-methyl-2-oxochromen-7-yl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NCc3cccnc3)ccc12
InChIInChI=1S/C17H15N3O2S/c1-11-7-16(21)22-15-8-13(4-5-14(11)15)20-17(23)19-10-12-3-2-6-18-9-12/h2-9H,10H2,1H3,(H2,19,20,23)
InChIKeyBXNPDQGOQIWUSR-UHFFFAOYSA-N
XLogP2.98
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.98
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-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-(pyridin-3-ylmethyl)thiourea (CID 971374) is 1-(4-methyl-2-oxochromen-7-yl)-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-methyl-2-oxochromen-7-yl)-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(4-methyl-2-oxochromen-7-yl)-3-(pyridin-3-ylmethyl)thiourea is Cc1cc(=O)oc2cc(NC(=S)NCc3cccnc3)ccc12.
What is the InChIKey of 1-(4-methyl-2-oxochromen-7-yl)-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is BXNPDQGOQIWUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-11-7-16(21)22-15-8-13(4-5-14(11)15)20-17(23)19-10-12-3-2-6-18-9-12/h2-9H,10H2,1H3,(H2,19,20,23).
What are the key properties of 1-(4-methyl-2-oxochromen-7-yl)-3-(pyridin-3-ylmethyl)thiourea?
1-(4-methyl-2-oxochromen-7-yl)-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 325.39 g/mol, XLogP of 2.98, 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-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 971374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).