2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide

C11H7F3N4S — CID 107547329

IUPAC2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C11H7F3N4S/c12-5-3-7(14)9(4-6(5)13)18-11-16-2-1-8(17-11)10(15)19/h1-4H,(H2,15,19)(H,16,17,18)
InChIKeyKOJKCNMCHSLQQO-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.27
Rot. Bonds3

About 2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide

2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide (PubChem CID 107547329) has the molecular formula C11H7F3N4S and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide
PubChem CID107547329
Molecular FormulaC11H7F3N4S
Molecular Weight284.27 g/mol
Exact Mass284.03
IUPAC Name2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C11H7F3N4S/c12-5-3-7(14)9(4-6(5)13)18-11-16-2-1-8(17-11)10(15)19/h1-4H,(H2,15,19)(H,16,17,18)
InChIKeyKOJKCNMCHSLQQO-UHFFFAOYSA-N
XLogP2.27
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546384
2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546513
2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide
CID 107546267
2-(naphthalen-2-ylamino)pyrimidine-4-carbothioamide
CID 107547161
2-(3-chloroanilino)pyrimidine-4-carbothioamide
CID 107546376
2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide
CID 107546320
2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide
CID 107547845
2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107546230
2-(2-fluoro-5-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546517
2-[1-(4-fluorophenyl)propan-2-ylamino]pyrimidine-4-carbothioamide
CID 107547388
2-[2-[ethyl(methyl)amino]ethylamino]pyrimidine-4-carbothioamide
CID 107547316
2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide
CID 114125566

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide (CID 107547329) is 2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide is NC(=S)c1ccnc(Nc2cc(F)c(F)cc2F)n1.
What is the InChIKey of 2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide?
The InChIKey is KOJKCNMCHSLQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4S/c12-5-3-7(14)9(4-6(5)13)18-11-16-2-1-8(17-11)10(15)19/h1-4H,(H2,15,19)(H,16,17,18).
What are the key properties of 2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide?
2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide has a molecular weight of 284.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trifluoroanilino)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).