1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea

C13H19FN2S — CID 115570634

IUPAC1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea
SMILESCCCCNC(=S)NC(C)c1ccccc1F
InChIInChI=1S/C13H19FN2S/c1-3-4-9-15-13(17)16-10(2)11-7-5-6-8-12(11)14/h5-8,10H,3-4,9H2,1-2H3,(H2,15,16,17)
InChIKeyCFSVZANOPVXIAG-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.15
Rot. Bonds5

About 1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea

1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea (PubChem CID 115570634) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea
PubChem CID115570634
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea
SMILESCCCCNC(=S)NC(C)c1ccccc1F
InChIInChI=1S/C13H19FN2S/c1-3-4-9-15-13(17)16-10(2)11-7-5-6-8-12(11)14/h5-8,10H,3-4,9H2,1-2H3,(H2,15,16,17)
InChIKeyCFSVZANOPVXIAG-UHFFFAOYSA-N
XLogP3.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea
CID 7943701
1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea
CID 115570565
1-butyl-3-(1-pyridin-2-ylethyl)thiourea
CID 115570554
1-butyl-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675256
N-(butylcarbamoyl)-2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 18088433
N-[(1R)-1-(2-fluorophenyl)ethyl]heptan-1-amine
CID 81380794
1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 8677045
1-[1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 78751867
1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea
CID 115595476
N-[(1R)-1-(2-fluorophenyl)ethyl]-2-(propylamino)acetamide
CID 81380842
1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea
CID 113218383
1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea
CID 115570564

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea (CID 115570634) is 1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea is CCCCNC(=S)NC(C)c1ccccc1F.
What is the InChIKey of 1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea?
The InChIKey is CFSVZANOPVXIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-3-4-9-15-13(17)16-10(2)11-7-5-6-8-12(11)14/h5-8,10H,3-4,9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea?
1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea has a molecular weight of 254.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 115570634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).