1-(2,6-difluorophenyl)-3-ethylthiourea

C9H10F2N2S — CID 2368797

IUPAC1-(2,6-difluorophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1c(F)cccc1F
InChIInChI=1S/C9H10F2N2S/c1-2-12-9(14)13-8-6(10)4-3-5-7(8)11/h3-5H,2H2,1H3,(H2,12,13,14)
InChIKeyMRPQMLBDFNHTJZ-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.27
Rot. Bonds2

About 1-(2,6-difluorophenyl)-3-ethylthiourea

1-(2,6-difluorophenyl)-3-ethylthiourea (PubChem CID 2368797) has the molecular formula C9H10F2N2S and a molecular weight of 216.26 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-ethylthiourea
PubChem CID2368797
Molecular FormulaC9H10F2N2S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name1-(2,6-difluorophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1c(F)cccc1F
InChIInChI=1S/C9H10F2N2S/c1-2-12-9(14)13-8-6(10)4-3-5-7(8)11/h3-5H,2H2,1H3,(H2,12,13,14)
InChIKeyMRPQMLBDFNHTJZ-UHFFFAOYSA-N
XLogP2.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.27
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-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea
CID 100627989
1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea
CID 100609838
tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate
CID 84554082
1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 100683284
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677572
1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea
CID 100585640
1-ethyl-3-(4-fluoro-3-methylphenyl)thiourea
CID 115610649
1-(2,6-difluorophenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 100749554
N-ethyl-2,6-difluoroaniline
CID 23270171
1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea
CID 100694548
1-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013
1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-ethylthiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-ethylthiourea (CID 2368797) is 1-(2,6-difluorophenyl)-3-ethylthiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-ethylthiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-ethylthiourea is CCNC(=S)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-ethylthiourea?
The InChIKey is MRPQMLBDFNHTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2S/c1-2-12-9(14)13-8-6(10)4-3-5-7(8)11/h3-5H,2H2,1H3,(H2,12,13,14).
What are the key properties of 1-(2,6-difluorophenyl)-3-ethylthiourea?
1-(2,6-difluorophenyl)-3-ethylthiourea has a molecular weight of 216.26 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-ethylthiourea is sourced from PubChem (CID 2368797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).