1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea

C10H13FN2S — CID 974828

IUPAC1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea
SMILESCCNC(=S)Nc1cccc(F)c1C
InChIInChI=1S/C10H13FN2S/c1-3-12-10(14)13-9-6-4-5-8(11)7(9)2/h4-6H,3H2,1-2H3,(H2,12,13,14)
InChIKeyNYRXKVCMOJHUFL-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.44
Rot. Bonds2

About 1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea

1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea (PubChem CID 974828) has the molecular formula C10H13FN2S and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea
PubChem CID974828
Molecular FormulaC10H13FN2S
Molecular Weight212.29 g/mol
Exact Mass212.08
IUPAC Name1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea
SMILESCCNC(=S)Nc1cccc(F)c1C
InChIInChI=1S/C10H13FN2S/c1-3-12-10(14)13-9-6-4-5-8(11)7(9)2/h4-6H,3H2,1-2H3,(H2,12,13,14)
InChIKeyNYRXKVCMOJHUFL-UHFFFAOYSA-N
XLogP2.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea?
The IUPAC name of 1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea (CID 974828) is 1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea?
The canonical SMILES for 1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea is CCNC(=S)Nc1cccc(F)c1C.
What is the InChIKey of 1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea?
The InChIKey is NYRXKVCMOJHUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2S/c1-3-12-10(14)13-9-6-4-5-8(11)7(9)2/h4-6H,3H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea?
1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea has a molecular weight of 212.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-fluoro-2-methylphenyl)thiourea is sourced from PubChem (CID 974828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).