1-(2,5-difluorophenyl)-3-methylthiourea

C8H8F2N2S — CID 8668955

IUPAC1-(2,5-difluorophenyl)-3-methylthiourea
SMILESCNC(=S)Nc1cc(F)ccc1F
InChIInChI=1S/C8H8F2N2S/c1-11-8(13)12-7-4-5(9)2-3-6(7)10/h2-4H,1H3,(H2,11,12,13)
InChIKeyHFEACDBSHFXSJW-UHFFFAOYSA-N
MW202.23 g/mol
LogP1.88
Rot. Bonds1

About 1-(2,5-difluorophenyl)-3-methylthiourea

1-(2,5-difluorophenyl)-3-methylthiourea (PubChem CID 8668955) has the molecular formula C8H8F2N2S and a molecular weight of 202.23 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-methylthiourea
PubChem CID8668955
Molecular FormulaC8H8F2N2S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name1-(2,5-difluorophenyl)-3-methylthiourea
SMILESCNC(=S)Nc1cc(F)ccc1F
InChIInChI=1S/C8H8F2N2S/c1-11-8(13)12-7-4-5(9)2-3-6(7)10/h2-4H,1H3,(H2,11,12,13)
InChIKeyHFEACDBSHFXSJW-UHFFFAOYSA-N
XLogP1.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 51.88
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-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
1-(2,5-difluorophenyl)-3-phenylthiourea
CID 17263148
1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea
CID 8668962
1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17380627
1-(2,3-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17381854
1-(2,5-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8668974
1-(2,4-difluoroanilino)-3-methylthiourea
CID 8657917
1-(5-fluoro-2-methylphenyl)-3-(2-fluorophenyl)thiourea
CID 19687280
1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
1-(4-chloro-2-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 46924150
1-(2,5-difluorophenyl)-2-methylguanidine
CID 62379981
1-(5-chloro-2-methylphenyl)-3-methylthiourea
CID 2252731

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-methylthiourea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-methylthiourea (CID 8668955) is 1-(2,5-difluorophenyl)-3-methylthiourea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-methylthiourea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-methylthiourea is CNC(=S)Nc1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-methylthiourea?
The InChIKey is HFEACDBSHFXSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2S/c1-11-8(13)12-7-4-5(9)2-3-6(7)10/h2-4H,1H3,(H2,11,12,13).
What are the key properties of 1-(2,5-difluorophenyl)-3-methylthiourea?
1-(2,5-difluorophenyl)-3-methylthiourea has a molecular weight of 202.23 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-methylthiourea is sourced from PubChem (CID 8668955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).