2-(4-fluoroanilino)pyrimidine-4-carbothioamide

C11H9FN4S — CID 107546384

IUPAC2-(4-fluoroanilino)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C11H9FN4S/c12-7-1-3-8(4-2-7)15-11-14-6-5-9(16-11)10(13)17/h1-6H,(H2,13,17)(H,14,15,16)
InChIKeyNCRCGUVASRMTMZ-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.99
Rot. Bonds3

About 2-(4-fluoroanilino)pyrimidine-4-carbothioamide

2-(4-fluoroanilino)pyrimidine-4-carbothioamide (PubChem CID 107546384) has the molecular formula C11H9FN4S and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-(4-fluoroanilino)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(4-fluoroanilino)pyrimidine-4-carbothioamide
PubChem CID107546384
Molecular FormulaC11H9FN4S
Molecular Weight248.29 g/mol
Exact Mass248.05
IUPAC Name2-(4-fluoroanilino)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C11H9FN4S/c12-7-1-3-8(4-2-7)15-11-14-6-5-9(16-11)10(13)17/h1-6H,(H2,13,17)(H,14,15,16)
InChIKeyNCRCGUVASRMTMZ-UHFFFAOYSA-N
XLogP1.99
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(4-fluoroanilino)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(4-fluoroanilino)pyrimidine-4-carbothioamide (CID 107546384) is 2-(4-fluoroanilino)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(4-fluoroanilino)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(4-fluoroanilino)pyrimidine-4-carbothioamide is NC(=S)c1ccnc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-fluoroanilino)pyrimidine-4-carbothioamide?
The InChIKey is NCRCGUVASRMTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4S/c12-7-1-3-8(4-2-7)15-11-14-6-5-9(16-11)10(13)17/h1-6H,(H2,13,17)(H,14,15,16).
What are the key properties of 2-(4-fluoroanilino)pyrimidine-4-carbothioamide?
2-(4-fluoroanilino)pyrimidine-4-carbothioamide has a molecular weight of 248.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).