1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea

C18H19FN2OS — CID 42952705

IUPAC1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1cccc(F)c1)NC1CCSc2ccccc21
InChIInChI=1S/C18H19FN2OS/c19-14-5-3-4-13(12-14)8-10-20-18(22)21-16-9-11-23-17-7-2-1-6-15(16)17/h1-7,12,16H,8-11H2,(H2,20,21,22)
InChIKeyBGXJFRAVHDSHNL-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.90
Rot. Bonds4

About 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea

1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea (PubChem CID 42952705) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea
PubChem CID42952705
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1cccc(F)c1)NC1CCSc2ccccc21
InChIInChI=1S/C18H19FN2OS/c19-14-5-3-4-13(12-14)8-10-20-18(22)21-16-9-11-23-17-7-2-1-6-15(16)17/h1-7,12,16H,8-11H2,(H2,20,21,22)
InChIKeyBGXJFRAVHDSHNL-UHFFFAOYSA-N
XLogP3.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea (CID 42952705) is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea is O=C(NCCc1cccc(F)c1)NC1CCSc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
The InChIKey is BGXJFRAVHDSHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2OS/c19-14-5-3-4-13(12-14)8-10-20-18(22)21-16-9-11-23-17-7-2-1-6-15(16)17/h1-7,12,16H,8-11H2,(H2,20,21,22).
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea has a molecular weight of 330.43 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea is sourced from PubChem (CID 42952705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).