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

C16H13F3N2OS — CID 27870358

IUPAC1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
SMILESO=C(Nc1ccc(F)cc1F)N[C@H]1CCSc2c(F)cccc21
InChIInChI=1S/C16H13F3N2OS/c17-9-4-5-14(12(19)8-9)21-16(22)20-13-6-7-23-15-10(13)2-1-3-11(15)18/h1-5,8,13H,6-7H2,(H2,20,21,22)/t13-/m0/s1
InChIKeyHOBTYAZKUZABAS-ZDUSSCGKSA-N
MW338.35 g/mol
LogP4.46
Rot. Bonds2

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

1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea (PubChem CID 27870358) has the molecular formula C16H13F3N2OS and a molecular weight of 338.35 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
PubChem CID27870358
Molecular FormulaC16H13F3N2OS
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
SMILESO=C(Nc1ccc(F)cc1F)N[C@H]1CCSc2c(F)cccc21
InChIInChI=1S/C16H13F3N2OS/c17-9-4-5-14(12(19)8-9)21-16(22)20-13-6-7-23-15-10(13)2-1-3-11(15)18/h1-5,8,13H,6-7H2,(H2,20,21,22)/t13-/m0/s1
InChIKeyHOBTYAZKUZABAS-ZDUSSCGKSA-N
XLogP4.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
1-(2,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 24819108
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea
CID 86986422
1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea
CID 86914167
1-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-sulfamoylphenyl)urea
CID 27870361
2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924350
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014064
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-naphthalen-1-ylacetamide
CID 25401650
2-(4-chlorophenyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 17484447
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-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea
CID 86927453

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea (CID 27870358) is 1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea is O=C(Nc1ccc(F)cc1F)N[C@H]1CCSc2c(F)cccc21.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea?
The InChIKey is HOBTYAZKUZABAS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13F3N2OS/c17-9-4-5-14(12(19)8-9)21-16(22)20-13-6-7-23-15-10(13)2-1-3-11(15)18/h1-5,8,13H,6-7H2,(H2,20,21,22)/t13-/m0/s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea?
1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea has a molecular weight of 338.35 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea is sourced from PubChem (CID 27870358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).