1-cyclohexyl-3-(2-oxochromen-6-yl)thiourea

C16H18N2O2S — CID 44586621

IUPAC1-cyclohexyl-3-(2-oxochromen-6-yl)thiourea
SMILESO=c1ccc2cc(NC(=S)NC3CCCCC3)ccc2o1
InChIInChI=1S/C16H18N2O2S/c19-15-9-6-11-10-13(7-8-14(11)20-15)18-16(21)17-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H2,17,18,21)
InChIKeyJBVZLSLNBOSNEF-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.41
Rot. Bonds2

About 1-cyclohexyl-3-(2-oxochromen-6-yl)thiourea

1-cyclohexyl-3-(2-oxochromen-6-yl)thiourea (PubChem CID 44586621) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2-oxochromen-6-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(2-oxochromen-6-yl)thiourea
PubChem CID44586621
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-cyclohexyl-3-(2-oxochromen-6-yl)thiourea
SMILESO=c1ccc2cc(NC(=S)NC3CCCCC3)ccc2o1
InChIInChI=1S/C16H18N2O2S/c19-15-9-6-11-10-13(7-8-14(11)20-15)18-16(21)17-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H2,17,18,21)
InChIKeyJBVZLSLNBOSNEF-UHFFFAOYSA-N
XLogP3.41
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclohexyl-3-(2-oxochromen-6-yl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(2-oxochromen-6-yl)thiourea (CID 44586621) is 1-cyclohexyl-3-(2-oxochromen-6-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(2-oxochromen-6-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(2-oxochromen-6-yl)thiourea is O=c1ccc2cc(NC(=S)NC3CCCCC3)ccc2o1.
What is the InChIKey of 1-cyclohexyl-3-(2-oxochromen-6-yl)thiourea?
The InChIKey is JBVZLSLNBOSNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-15-9-6-11-10-13(7-8-14(11)20-15)18-16(21)17-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H2,17,18,21).
What are the key properties of 1-cyclohexyl-3-(2-oxochromen-6-yl)thiourea?
1-cyclohexyl-3-(2-oxochromen-6-yl)thiourea has a molecular weight of 302.40 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2-oxochromen-6-yl)thiourea is sourced from PubChem (CID 44586621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).