1-(2,4-difluoroanilino)-3-methylthiourea

C8H9F2N3S — CID 8657917

IUPAC1-(2,4-difluoroanilino)-3-methylthiourea
SMILESCNC(=S)NNc1ccc(F)cc1F
InChIInChI=1S/C8H9F2N3S/c1-11-8(14)13-12-7-3-2-5(9)4-6(7)10/h2-4,12H,1H3,(H2,11,13,14)
InChIKeyXWQSOYNWYBWXKQ-UHFFFAOYSA-N
MW217.24 g/mol
LogP1.39
Rot. Bonds2

About 1-(2,4-difluoroanilino)-3-methylthiourea

1-(2,4-difluoroanilino)-3-methylthiourea (PubChem CID 8657917) has the molecular formula C8H9F2N3S and a molecular weight of 217.24 g/mol. Its IUPAC name is 1-(2,4-difluoroanilino)-3-methylthiourea.

Molecular Properties

Compound Name1-(2,4-difluoroanilino)-3-methylthiourea
PubChem CID8657917
Molecular FormulaC8H9F2N3S
Molecular Weight217.24 g/mol
Exact Mass217.05
IUPAC Name1-(2,4-difluoroanilino)-3-methylthiourea
SMILESCNC(=S)NNc1ccc(F)cc1F
InChIInChI=1S/C8H9F2N3S/c1-11-8(14)13-12-7-3-2-5(9)4-6(7)10/h2-4,12H,1H3,(H2,11,13,14)
InChIKeyXWQSOYNWYBWXKQ-UHFFFAOYSA-N
XLogP1.39
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-methylthiourea
CID 8668955
1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea
CID 7942306
2,4-difluoro-N-methylaniline;methane
CID 157160236
1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8657931
1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8657952
1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652394
N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide
CID 17099714
1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512962
N'-(2,4-difluorophenyl)-3-hydroxy-3-phenylbutanehydrazide
CID 110026067
1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea
CID 683119
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoroanilino)-3-methylthiourea?
The IUPAC name of 1-(2,4-difluoroanilino)-3-methylthiourea (CID 8657917) is 1-(2,4-difluoroanilino)-3-methylthiourea.
What is the SMILES notation for 1-(2,4-difluoroanilino)-3-methylthiourea?
The canonical SMILES for 1-(2,4-difluoroanilino)-3-methylthiourea is CNC(=S)NNc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluoroanilino)-3-methylthiourea?
The InChIKey is XWQSOYNWYBWXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3S/c1-11-8(14)13-12-7-3-2-5(9)4-6(7)10/h2-4,12H,1H3,(H2,11,13,14).
What are the key properties of 1-(2,4-difluoroanilino)-3-methylthiourea?
1-(2,4-difluoroanilino)-3-methylthiourea has a molecular weight of 217.24 g/mol, XLogP of 1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoroanilino)-3-methylthiourea is sourced from PubChem (CID 8657917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).