3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

C16H18FN3O2S — CID 96556040

IUPAC3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
SMILESCc1cc(CN(C)C(=O)N[C@H]2CCSc3c(F)cccc32)no1
InChIInChI=1S/C16H18FN3O2S/c1-10-8-11(19-22-10)9-20(2)16(21)18-14-6-7-23-15-12(14)4-3-5-13(15)17/h3-5,8,14H,6-7,9H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeySRZYNNHACJSSBC-AWEZNQCLSA-N
MW335.40 g/mol
LogP3.50
Rot. Bonds3

About 3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea (PubChem CID 96556040) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
PubChem CID96556040
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
SMILESCc1cc(CN(C)C(=O)N[C@H]2CCSc3c(F)cccc32)no1
InChIInChI=1S/C16H18FN3O2S/c1-10-8-11(19-22-10)9-20(2)16(21)18-14-6-7-23-15-12(14)4-3-5-13(15)17/h3-5,8,14H,6-7,9H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeySRZYNNHACJSSBC-AWEZNQCLSA-N
XLogP3.50
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
The IUPAC name of 3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea (CID 96556040) is 3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea.
What is the SMILES notation for 3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
The canonical SMILES for 3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea is Cc1cc(CN(C)C(=O)N[C@H]2CCSc3c(F)cccc32)no1.
What is the InChIKey of 3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
The InChIKey is SRZYNNHACJSSBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-10-8-11(19-22-10)9-20(2)16(21)18-14-6-7-23-15-12(14)4-3-5-13(15)17/h3-5,8,14H,6-7,9H2,1-2H3,(H,18,21)/t14-/m0/s1.
What are the key properties of 3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?
3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea has a molecular weight of 335.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea is sourced from PubChem (CID 96556040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).