1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea

C18H24FN3O2S — CID 71894694

IUPAC1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea
SMILESO=C(NCCN1CCCCCC1=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C18H24FN3O2S/c19-14-6-4-5-13-15(8-12-25-17(13)14)21-18(24)20-9-11-22-10-3-1-2-7-16(22)23/h4-6,15H,1-3,7-12H2,(H2,20,21,24)
InChIKeyAJCCURUAHSZFFV-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.06
Rot. Bonds4

About 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea

1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea (PubChem CID 71894694) has the molecular formula C18H24FN3O2S and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea
PubChem CID71894694
Molecular FormulaC18H24FN3O2S
Molecular Weight365.47 g/mol
Exact Mass365.16
IUPAC Name1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea
SMILESO=C(NCCN1CCCCCC1=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C18H24FN3O2S/c19-14-6-4-5-13-15(8-12-25-17(13)14)21-18(24)20-9-11-22-10-3-1-2-7-16(22)23/h4-6,15H,1-3,7-12H2,(H2,20,21,24)
InChIKeyAJCCURUAHSZFFV-UHFFFAOYSA-N
XLogP3.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924350
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 87007370
2-(4-chlorophenyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 17484447
N-(3-ethynylphenyl)-2-[[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]acetamide
CID 95761710
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea
CID 94021234
2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide
CID 25417435
4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide
CID 78892471
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-(4-sulfamoylphenyl)urea
CID 27870361
1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 129371063

Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
The IUPAC name of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea (CID 71894694) is 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea.
What is the SMILES notation for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
The canonical SMILES for 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea is O=C(NCCN1CCCCCC1=O)NC1CCSc2c(F)cccc21.
What is the InChIKey of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
The InChIKey is AJCCURUAHSZFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2S/c19-14-6-4-5-13-15(8-12-25-17(13)14)21-18(24)20-9-11-22-10-3-1-2-7-16(22)23/h4-6,15H,1-3,7-12H2,(H2,20,21,24).
What are the key properties of 1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-oxoazepan-1-yl)ethyl]urea has a molecular weight of 365.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 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-(2-oxoazepan-1-yl)ethyl]urea is sourced from PubChem (CID 71894694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).