1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea

C13H18FN3O2S — CID 9469236

IUPAC1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
SMILESCCCCNC(=S)NNC(=O)COc1cccc(F)c1
InChIInChI=1S/C13H18FN3O2S/c1-2-3-7-15-13(20)17-16-12(18)9-19-11-6-4-5-10(14)8-11/h4-6,8H,2-3,7,9H2,1H3,(H,16,18)(H2,15,17,20)
InChIKeyNDINXUXAELRAAN-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.50
Rot. Bonds6

About 1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea

1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea (PubChem CID 9469236) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
PubChem CID9469236
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Name1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
SMILESCCCCNC(=S)NNC(=O)COc1cccc(F)c1
InChIInChI=1S/C13H18FN3O2S/c1-2-3-7-15-13(20)17-16-12(18)9-19-11-6-4-5-10(14)8-11/h4-6,8H,2-3,7,9H2,1H3,(H,16,18)(H2,15,17,20)
InChIKeyNDINXUXAELRAAN-UHFFFAOYSA-N
XLogP1.50
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 8654435
2-(3-fluorophenoxy)-N-pentylacetamide
CID 110756252
1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea
CID 9220400
2-(3-fluorophenoxy)-N-(3-methoxypropyl)acetamide
CID 60626010
1-[[2-(3-fluorophenoxy)acetyl]amino]-3-(2-fluorophenyl)thiourea
CID 9468538
N-butyl-2-(3-ethoxyphenoxy)acetamide
CID 112977682
N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide
CID 4634965
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 9479398
5-[[2-(3-fluorophenoxy)acetyl]amino]pentanoic acid
CID 62032120
N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596
2-(3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 9008020
butyl 2-(3-fluorophenoxy)acetate
CID 60644291

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea (CID 9469236) is 1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea is CCCCNC(=S)NNC(=O)COc1cccc(F)c1.
What is the InChIKey of 1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea?
The InChIKey is NDINXUXAELRAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2S/c1-2-3-7-15-13(20)17-16-12(18)9-19-11-6-4-5-10(14)8-11/h4-6,8H,2-3,7,9H2,1H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea?
1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea has a molecular weight of 299.37 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 9469236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).