2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide

C11H8ClFN4S — CID 107546513

IUPAC2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H8ClFN4S/c12-7-5-6(1-2-8(7)13)16-11-15-4-3-9(17-11)10(14)18/h1-5H,(H2,14,18)(H,15,16,17)
InChIKeyTUHBAPYCWZFJBW-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.65
Rot. Bonds3

About 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide

2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide (PubChem CID 107546513) has the molecular formula C11H8ClFN4S and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide
PubChem CID107546513
Molecular FormulaC11H8ClFN4S
Molecular Weight282.73 g/mol
Exact Mass282.01
IUPAC Name2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H8ClFN4S/c12-7-5-6(1-2-8(7)13)16-11-15-4-3-9(17-11)10(14)18/h1-5H,(H2,14,18)(H,15,16,17)
InChIKeyTUHBAPYCWZFJBW-UHFFFAOYSA-N
XLogP2.65
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloroanilino)pyrimidine-4-carbothioamide
CID 107546376
2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546512
2-(4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546384
2-(naphthalen-2-ylamino)pyrimidine-4-carbothioamide
CID 107547161
2-(3-chloro-4-fluoroanilino)-N,N-diethylpyrimidine-4-carboxamide
CID 109310867
2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide
CID 107547329
N-(3-chloro-4-fluorophenyl)-2-(3,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109314987
2-(3-chloro-4-fluoroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316133
2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide
CID 107546320
2-(3-chloro-4-fluoroanilino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109317340
2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile
CID 107543559
2-(3-chloro-4-fluoroanilino)-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305444

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide (CID 107546513) is 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide is NC(=S)c1ccnc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide?
The InChIKey is TUHBAPYCWZFJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN4S/c12-7-5-6(1-2-8(7)13)16-11-15-4-3-9(17-11)10(14)18/h1-5H,(H2,14,18)(H,15,16,17).
What are the key properties of 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide?
2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide has a molecular weight of 282.73 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).