4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid

C11H13F3N4O2S2 — CID 88725302

IUPAC4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid
SMILESO=C(O)CCCSc1nccc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C11H13F3N4O2S2/c12-11(13,14)6-16-9(21)17-7-3-4-15-10(18-7)22-5-1-2-8(19)20/h3-4H,1-2,5-6H2,(H,19,20)(H2,15,16,17,18,21)
InChIKeyHUQHGCRZSNOTIP-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.28
Rot. Bonds7

About 4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid

4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid (PubChem CID 88725302) has the molecular formula C11H13F3N4O2S2 and a molecular weight of 354.38 g/mol. Its IUPAC name is 4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid
PubChem CID88725302
Molecular FormulaC11H13F3N4O2S2
Molecular Weight354.38 g/mol
Exact Mass354.04
IUPAC Name4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid
SMILESO=C(O)CCCSc1nccc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C11H13F3N4O2S2/c12-11(13,14)6-16-9(21)17-7-3-4-15-10(18-7)22-5-1-2-8(19)20/h3-4H,1-2,5-6H2,(H,19,20)(H2,15,16,17,18,21)
InChIKeyHUQHGCRZSNOTIP-UHFFFAOYSA-N
XLogP2.28
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[4-(2-[2,2,2-trifluoroethyl]guanidino)pyrimid-2-ylthio]butyramide
CID 13883781
4-[4-(2-[2,2,2-Trifluoroethyl]guanidino)pyrimid-2-ylthio]butyramide
CID 13883806
2-[3-(4-[2-(2,2,2-Trifluoroethyl)guanidino]pyrimid-2-ylthio)propylthio]acetamide
CID 13883831
Ethyl 4-[4-(3-[2,2,2-trifluoroethyl]thioureido)pyrimid-2-ylthio]butyrate
CID 20202782
ethyl 5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanoate
CID 20202816
Ethyl 4-[4-(2-[2,2,2-trifluoroethyl]guanidino)pyrimid-2-ylthio]butyrate
CID 20202857
4-[4-(2-[2,2,2-Trifluoroethyl]guanidino)pyrimid-2-ylthio]butyric acid
CID 20202859
1-[2-[3-(4-hydroxy-2-oxo-1H-imidazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20246935
4-[4-(3-[2,2,2-Trifluoroethyl]thioureido)pyrimid-2-ylthio]butyronitrile
CID 21279752
methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanoate
CID 70393763
hydrazinyl 4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoate
CID 70472447
hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid
CID 70472448

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid (CID 88725302) is 4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid is O=C(O)CCCSc1nccc(NC(=S)NCC(F)(F)F)n1.
What is the InChIKey of 4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid?
The InChIKey is HUQHGCRZSNOTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2S2/c12-11(13,14)6-16-9(21)17-7-3-4-15-10(18-7)22-5-1-2-8(19)20/h3-4H,1-2,5-6H2,(H,19,20)(H2,15,16,17,18,21).
What are the key properties of 4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid?
4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid has a molecular weight of 354.38 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,2-trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 88725302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).