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

C15H18FN5OS — CID 71868544

IUPAC3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCN(Cc1ncnn1C)C(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C15H18FN5OS/c1-20(8-13-17-9-18-21(13)2)15(22)19-12-6-7-23-14-10(12)4-3-5-11(14)16/h3-5,9,12H,6-8H2,1-2H3,(H,19,22)
InChIKeyISHDGQBYPBQQHW-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.33
Rot. Bonds3

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

3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 71868544) has the molecular formula C15H18FN5OS and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID71868544
Molecular FormulaC15H18FN5OS
Molecular Weight335.41 g/mol
Exact Mass335.12
IUPAC Name3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCN(Cc1ncnn1C)C(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C15H18FN5OS/c1-20(8-13-17-9-18-21(13)2)15(22)19-12-6-7-23-14-10(12)4-3-5-11(14)16/h3-5,9,12H,6-8H2,1-2H3,(H,19,22)
InChIKeyISHDGQBYPBQQHW-UHFFFAOYSA-N
XLogP2.33
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 71868544) is 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is CN(Cc1ncnn1C)C(=O)NC1CCSc2c(F)cccc21.
What is the InChIKey of 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is ISHDGQBYPBQQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5OS/c1-20(8-13-17-9-18-21(13)2)15(22)19-12-6-7-23-14-10(12)4-3-5-11(14)16/h3-5,9,12H,6-8H2,1-2H3,(H,19,22).
What are the key properties of 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 335.41 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 71868544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).