1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea

C17H23FN2O2S — CID 97092663

IUPAC1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
SMILESC[C@@H]1CCc2c(F)cccc2[C@H]1NC(=O)NC[C@]1(O)CCSC1
InChIInChI=1S/C17H23FN2O2S/c1-11-5-6-12-13(3-2-4-14(12)18)15(11)20-16(21)19-9-17(22)7-8-23-10-17/h2-4,11,15,22H,5-10H2,1H3,(H2,19,20,21)/t11-,15+,17-/m1/s1
InChIKeyYDKSOIJEUDNFAY-XQAQDONZSA-N
MW338.45 g/mol
LogP2.62
Rot. Bonds3

About 1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea

1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea (PubChem CID 97092663) has the molecular formula C17H23FN2O2S and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
PubChem CID97092663
Molecular FormulaC17H23FN2O2S
Molecular Weight338.45 g/mol
Exact Mass338.15
IUPAC Name1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
SMILESC[C@@H]1CCc2c(F)cccc2[C@H]1NC(=O)NC[C@]1(O)CCSC1
InChIInChI=1S/C17H23FN2O2S/c1-11-5-6-12-13(3-2-4-14(12)18)15(11)20-16(21)19-9-17(22)7-8-23-10-17/h2-4,11,15,22H,5-10H2,1H3,(H2,19,20,21)/t11-,15+,17-/m1/s1
InChIKeyYDKSOIJEUDNFAY-XQAQDONZSA-N
XLogP2.62
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
The IUPAC name of 1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea (CID 97092663) is 1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea is C[C@@H]1CCc2c(F)cccc2[C@H]1NC(=O)NC[C@]1(O)CCSC1.
What is the InChIKey of 1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
The InChIKey is YDKSOIJEUDNFAY-XQAQDONZSA-N. The full InChI is InChI=1S/C17H23FN2O2S/c1-11-5-6-12-13(3-2-4-14(12)18)15(11)20-16(21)19-9-17(22)7-8-23-10-17/h2-4,11,15,22H,5-10H2,1H3,(H2,19,20,21)/t11-,15+,17-/m1/s1.
What are the key properties of 1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea has a molecular weight of 338.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea is sourced from PubChem (CID 97092663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).