3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea

C20H24FN3O2S — CID 71881863

IUPAC3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea
SMILESCOc1c(C)cnc(CN(C)C(=O)NC2CCSc3c(F)cccc32)c1C
InChIInChI=1S/C20H24FN3O2S/c1-12-10-22-17(13(2)18(12)26-4)11-24(3)20(25)23-16-8-9-27-19-14(16)6-5-7-15(19)21/h5-7,10,16H,8-9,11H2,1-4H3,(H,23,25)
InChIKeyQSBRJYBYXKLLAN-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.22
Rot. Bonds4

About 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea

3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea (PubChem CID 71881863) has the molecular formula C20H24FN3O2S and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea
PubChem CID71881863
Molecular FormulaC20H24FN3O2S
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC Name3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea
SMILESCOc1c(C)cnc(CN(C)C(=O)NC2CCSc3c(F)cccc32)c1C
InChIInChI=1S/C20H24FN3O2S/c1-12-10-22-17(13(2)18(12)26-4)11-24(3)20(25)23-16-8-9-27-19-14(16)6-5-7-15(19)21/h5-7,10,16H,8-9,11H2,1-4H3,(H,23,25)
InChIKeyQSBRJYBYXKLLAN-UHFFFAOYSA-N
XLogP4.22
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea?
The IUPAC name of 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea (CID 71881863) is 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea.
What is the SMILES notation for 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea?
The canonical SMILES for 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea is COc1c(C)cnc(CN(C)C(=O)NC2CCSc3c(F)cccc32)c1C.
What is the InChIKey of 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea?
The InChIKey is QSBRJYBYXKLLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2S/c1-12-10-22-17(13(2)18(12)26-4)11-24(3)20(25)23-16-8-9-27-19-14(16)6-5-7-15(19)21/h5-7,10,16H,8-9,11H2,1-4H3,(H,23,25).
What are the key properties of 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea?
3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea has a molecular weight of 389.50 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methylurea is sourced from PubChem (CID 71881863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).