1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea

C10H13F2N3OS — CID 8657940

IUPAC1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNc1ccc(F)cc1F
InChIInChI=1S/C10H13F2N3OS/c1-16-5-4-13-10(17)15-14-9-3-2-7(11)6-8(9)12/h2-3,6,14H,4-5H2,1H3,(H2,13,15,17)
InChIKeyZBAXVDFSUYGQDD-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.40
Rot. Bonds5

About 1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea

1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea (PubChem CID 8657940) has the molecular formula C10H13F2N3OS and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea
PubChem CID8657940
Molecular FormulaC10H13F2N3OS
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNc1ccc(F)cc1F
InChIInChI=1S/C10H13F2N3OS/c1-16-5-4-13-10(17)15-14-9-3-2-7(11)6-8(9)12/h2-3,6,14H,4-5H2,1H3,(H2,13,15,17)
InChIKeyZBAXVDFSUYGQDD-UHFFFAOYSA-N
XLogP1.40
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea (CID 8657940) is 1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea is COCCNC(=S)NNc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea?
The InChIKey is ZBAXVDFSUYGQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3OS/c1-16-5-4-13-10(17)15-14-9-3-2-7(11)6-8(9)12/h2-3,6,14H,4-5H2,1H3,(H2,13,15,17).
What are the key properties of 1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea?
1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea has a molecular weight of 261.30 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoroanilino)-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 8657940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).