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

C11H15FN2S — CID 115570647

IUPAC1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea
SMILESCCNC(=S)NC(C)c1cccc(F)c1
InChIInChI=1S/C11H15FN2S/c1-3-13-11(15)14-8(2)9-5-4-6-10(12)7-9/h4-8H,3H2,1-2H3,(H2,13,14,15)
InChIKeyBBJFSOBFKBLUNA-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.37
Rot. Bonds3

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

1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea (PubChem CID 115570647) has the molecular formula C11H15FN2S and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea
PubChem CID115570647
Molecular FormulaC11H15FN2S
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea
SMILESCCNC(=S)NC(C)c1cccc(F)c1
InChIInChI=1S/C11H15FN2S/c1-3-13-11(15)14-8(2)9-5-4-6-10(12)7-9/h4-8H,3H2,1-2H3,(H2,13,14,15)
InChIKeyBBJFSOBFKBLUNA-UHFFFAOYSA-N
XLogP2.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea
CID 9098097
N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81366934
N-[(1S)-1-(3-fluorophenyl)ethyl]butanamide
CID 81366054
2-amino-2-ethyl-N-[1-(3-fluorophenyl)ethyl]butanamide
CID 79814759
3-(ethylamino)-N-[1-(3-fluorophenyl)ethyl]butanamide
CID 55121061
3-(ethylamino)-N-[(1S)-1-(3-fluorophenyl)ethyl]butanamide
CID 81366317
2-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81365784
1-[1-(3-fluorophenyl)ethyl]-3-propan-2-ylurea
CID 47015065
(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]pentanoic acid
CID 107566523
N-[(1R)-1-(3-fluorophenyl)ethyl]-2-(propylamino)acetamide
CID 81365152
2-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]propanamide
CID 81365342
2-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 81365596

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea (CID 115570647) is 1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea is CCNC(=S)NC(C)c1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea?
The InChIKey is BBJFSOBFKBLUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2S/c1-3-13-11(15)14-8(2)9-5-4-6-10(12)7-9/h4-8H,3H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea?
1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea has a molecular weight of 226.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 115570647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).