N'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide

C12H15F3N8S — CID 21279759

IUPACN'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide
SMILESN#C/N=C(\N)CCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H15F3N8S/c13-12(14,15)6-20-10(18)22-9-3-4-19-11(23-9)24-5-1-2-8(17)21-7-16/h3-4H,1-2,5-6H2,(H2,17,21)(H3,18,19,20,22,23)
InChIKeyYGGIBVGJYFNQAJ-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.48
Rot. Bonds7

About N'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide

N'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide (PubChem CID 21279759) has the molecular formula C12H15F3N8S and a molecular weight of 360.37 g/mol. Its IUPAC name is N'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide.

Molecular Properties

Compound NameN'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide
PubChem CID21279759
Molecular FormulaC12H15F3N8S
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC NameN'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide
SMILESN#C/N=C(\N)CCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H15F3N8S/c13-12(14,15)6-20-10(18)22-9-3-4-19-11(23-9)24-5-1-2-8(17)21-7-16/h3-4H,1-2,5-6H2,(H2,17,21)(H3,18,19,20,22,23)
InChIKeyYGGIBVGJYFNQAJ-UHFFFAOYSA-N
XLogP1.48
TPSA138.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide?
The IUPAC name of N'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide (CID 21279759) is N'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide.
What is the SMILES notation for N'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide?
The canonical SMILES for N'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide is N#C/N=C(\N)CCCSc1nccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of N'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide?
The InChIKey is YGGIBVGJYFNQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N8S/c13-12(14,15)6-20-10(18)22-9-3-4-19-11(23-9)24-5-1-2-8(17)21-7-16/h3-4H,1-2,5-6H2,(H2,17,21)(H3,18,19,20,22,23).
What are the key properties of N'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide?
N'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide has a molecular weight of 360.37 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide is sourced from PubChem (CID 21279759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).