3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea

C15H19FN2O2S — CID 111424120

IUPAC3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C15H19FN2O2S/c1-2-6-18(7-8-19)15(20)17-13-5-9-21-14-4-3-11(16)10-12(13)14/h2-4,10,13,19H,1,5-9H2,(H,17,20)
InChIKeyZYGUXXUVORODFN-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.55
Rot. Bonds5

About 3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea

3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea (PubChem CID 111424120) has the molecular formula C15H19FN2O2S and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
PubChem CID111424120
Molecular FormulaC15H19FN2O2S
Molecular Weight310.39 g/mol
Exact Mass310.12
IUPAC Name3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C15H19FN2O2S/c1-2-6-18(7-8-19)15(20)17-13-5-9-21-14-4-3-11(16)10-12(13)14/h2-4,10,13,19H,1,5-9H2,(H,17,20)
InChIKeyZYGUXXUVORODFN-UHFFFAOYSA-N
XLogP2.55
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The IUPAC name of 3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea (CID 111424120) is 3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea.
What is the SMILES notation for 3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The canonical SMILES for 3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea is C=CCN(CCO)C(=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The InChIKey is ZYGUXXUVORODFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2S/c1-2-6-18(7-8-19)15(20)17-13-5-9-21-14-4-3-11(16)10-12(13)14/h2-4,10,13,19H,1,5-9H2,(H,17,20).
What are the key properties of 3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea has a molecular weight of 310.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea is sourced from PubChem (CID 111424120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).