1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea

C18H19FN2O2S — CID 110924350

IUPAC1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1CO)NC1CCSc2c(F)cccc21
InChIInChI=1S/C18H19FN2O2S/c19-15-7-3-6-14-16(8-9-24-17(14)15)21-18(23)20-10-12-4-1-2-5-13(12)11-22/h1-7,16,22H,8-11H2,(H2,20,21,23)
InChIKeyAZLGFILUVCRJBZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.35
Rot. Bonds4

About 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea

1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea (PubChem CID 110924350) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
PubChem CID110924350
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1CO)NC1CCSc2c(F)cccc21
InChIInChI=1S/C18H19FN2O2S/c19-15-7-3-6-14-16(8-9-24-17(14)15)21-18(23)20-10-12-4-1-2-5-13(12)11-22/h1-7,16,22H,8-11H2,(H2,20,21,23)
InChIKeyAZLGFILUVCRJBZ-UHFFFAOYSA-N
XLogP3.35
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
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CID 43232589
2-(4-chlorophenyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 17484447
1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 27870358
1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 129371063
1-[2-(2-fluorophenyl)cyclopropyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111435093
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17394546
4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide
CID 78892471
(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea (CID 110924350) is 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea is O=C(NCc1ccccc1CO)NC1CCSc2c(F)cccc21.
What is the InChIKey of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The InChIKey is AZLGFILUVCRJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c19-15-7-3-6-14-16(8-9-24-17(14)15)21-18(23)20-10-12-4-1-2-5-13(12)11-22/h1-7,16,22H,8-11H2,(H2,20,21,23).
What are the key properties of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea has a molecular weight of 346.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 110924350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).