[5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea

C17H28FN3O3S2 — CID 129202041

IUPAC[5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea
SMILESCCCCOCCCC(CS(=O)(=O)NC)(NC(N)=S)c1ccccc1F
InChIInChI=1S/C17H28FN3O3S2/c1-3-4-11-24-12-7-10-17(21-16(19)25,13-26(22,23)20-2)14-8-5-6-9-15(14)18/h5-6,8-9,20H,3-4,7,10-13H2,1-2H3,(H3,19,21,25)
InChIKeyNJINRGBYPGPOLI-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.00
Rot. Bonds12

About [5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea

[5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea (PubChem CID 129202041) has the molecular formula C17H28FN3O3S2 and a molecular weight of 405.56 g/mol. Its IUPAC name is [5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea.

Molecular Properties

Compound Name[5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea
PubChem CID129202041
Molecular FormulaC17H28FN3O3S2
Molecular Weight405.56 g/mol
Exact Mass405.16
IUPAC Name[5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea
SMILESCCCCOCCCC(CS(=O)(=O)NC)(NC(N)=S)c1ccccc1F
InChIInChI=1S/C17H28FN3O3S2/c1-3-4-11-24-12-7-10-17(21-16(19)25,13-26(22,23)20-2)14-8-5-6-9-15(14)18/h5-6,8-9,20H,3-4,7,10-13H2,1-2H3,(H3,19,21,25)
InChIKeyNJINRGBYPGPOLI-UHFFFAOYSA-N
XLogP2.00
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-butoxy-2-(2-fluorophenyl)-N-methylpentane-1-sulfonamide
CID 129202028
2-[(2S)-2-amino-3-butoxy-2-(2-fluorophenyl)propyl]sulfonyl-2-cyclopropylpropanenitrile
CID 118554511
butyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate
CID 70302169
2-(2-fluorophenyl)-2-(methylamino)butan-1-ol
CID 112679658
2-(2-fluorophenyl)nonan-2-ol
CID 65144891
methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate
CID 106509042
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
1-fluoro-2-(2-pentoxyethyl)benzene
CID 91695654
2-(2-fluorophenyl)-2-(methylamino)butanamide
CID 112677135
3-(ethylamino)-3-(2-fluorophenyl)pentanamide
CID 112680259
2-(2-fluorophenyl)-2-pentylpropane-1,3-diol
CID 79447348
2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene
CID 91727031

Frequently Asked Questions

What is the IUPAC name of [5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea?
The IUPAC name of [5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea (CID 129202041) is [5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea.
What is the SMILES notation for [5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea?
The canonical SMILES for [5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea is CCCCOCCCC(CS(=O)(=O)NC)(NC(N)=S)c1ccccc1F.
What is the InChIKey of [5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea?
The InChIKey is NJINRGBYPGPOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O3S2/c1-3-4-11-24-12-7-10-17(21-16(19)25,13-26(22,23)20-2)14-8-5-6-9-15(14)18/h5-6,8-9,20H,3-4,7,10-13H2,1-2H3,(H3,19,21,25).
What are the key properties of [5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea?
[5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea has a molecular weight of 405.56 g/mol, XLogP of 2.00, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea is sourced from PubChem (CID 129202041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).