1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea

C18H19FN2OS — CID 17416383

IUPAC1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C18H19FN2OS/c1-21(12-13-5-3-2-4-6-13)18(22)20-16-9-10-23-17-8-7-14(19)11-15(16)17/h2-8,11,16H,9-10,12H2,1H3,(H,20,22)
InChIKeyRXNPMCWQONREOH-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.20
Rot. Bonds3

About 1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea

1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea (PubChem CID 17416383) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea
PubChem CID17416383
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C18H19FN2OS/c1-21(12-13-5-3-2-4-6-13)18(22)20-16-9-10-23-17-8-7-14(19)11-15(16)17/h2-8,11,16H,9-10,12H2,1H3,(H,20,22)
InChIKeyRXNPMCWQONREOH-UHFFFAOYSA-N
XLogP4.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea?
The IUPAC name of 1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea (CID 17416383) is 1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea.
What is the SMILES notation for 1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea?
The canonical SMILES for 1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea is CN(Cc1ccccc1)C(=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea?
The InChIKey is RXNPMCWQONREOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-21(12-13-5-3-2-4-6-13)18(22)20-16-9-10-23-17-8-7-14(19)11-15(16)17/h2-8,11,16H,9-10,12H2,1H3,(H,20,22).
What are the key properties of 1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea?
1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea has a molecular weight of 330.43 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea is sourced from PubChem (CID 17416383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).