1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

C17H25FN2O2S — CID 111479302

IUPAC1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C17H25FN2O2S/c1-11(21)9-17(2,3)10-19-16(22)20-14-6-7-23-15-5-4-12(18)8-13(14)15/h4-5,8,11,14,21H,6-7,9-10H2,1-3H3,(H2,19,20,22)
InChIKeyDXEFASMLFKULTF-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.46
Rot. Bonds5

About 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111479302) has the molecular formula C17H25FN2O2S and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111479302
Molecular FormulaC17H25FN2O2S
Molecular Weight340.46 g/mol
Exact Mass340.16
IUPAC Name1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C17H25FN2O2S/c1-11(21)9-17(2,3)10-19-16(22)20-14-6-7-23-15-5-4-12(18)8-13(14)15/h4-5,8,11,14,21H,6-7,9-10H2,1-3H3,(H2,19,20,22)
InChIKeyDXEFASMLFKULTF-UHFFFAOYSA-N
XLogP3.46
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea 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-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111479302) is 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is DXEFASMLFKULTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2S/c1-11(21)9-17(2,3)10-19-16(22)20-14-6-7-23-15-5-4-12(18)8-13(14)15/h4-5,8,11,14,21H,6-7,9-10H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 340.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111479302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).