1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

C15H18F3N9S — CID 21298803

IUPAC1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCNC(NCCSCc1nccc(N/C(N)=N/CC(F)(F)F)n1)=C(C#N)C#N
InChIInChI=1S/C15H18F3N9S/c1-22-13(10(6-19)7-20)24-4-5-28-8-12-23-3-2-11(26-12)27-14(21)25-9-15(16,17)18/h2-3,22,24H,4-5,8-9H2,1H3,(H3,21,23,25,26,27)
InChIKeyIKXGOTXBWDFMLT-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.07
Rot. Bonds9

About 1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298803) has the molecular formula C15H18F3N9S and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298803
Molecular FormulaC15H18F3N9S
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCNC(NCCSCc1nccc(N/C(N)=N/CC(F)(F)F)n1)=C(C#N)C#N
InChIInChI=1S/C15H18F3N9S/c1-22-13(10(6-19)7-20)24-4-5-28-8-12-23-3-2-11(26-12)27-14(21)25-9-15(16,17)18/h2-3,22,24H,4-5,8-9H2,1H3,(H3,21,23,25,26,27)
InChIKeyIKXGOTXBWDFMLT-UHFFFAOYSA-N
XLogP1.07
TPSA147.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[(4-Amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20186924
3-[4-(2-[2,2,2-Trifluoroethyl]guanidino)pyrimid-2-ylmethylthio]propionitrile
CID 20202805
1-[2-(3-Cyanopropylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20202827
3-[4-(3-[2,2,2-Trifluoroethyl]thioureido)pyrimid-2-ylmethylthio]propionitrile
CID 20202842
4-[2-(2,2,2-Trifluoroethyl)guanidino]-2-(4-aminobut-2-ynylthio)pyrimidine
CID 20208690
1-[2-(2-Hydroxyethylsulfanylmethyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20458255
1-Methyl-3-[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]thiourea
CID 20557863
4-[4-(3-[2,2,2-Trifluoroethyl]thioureido)pyrimid-2-ylthio]butyronitrile
CID 21279752
N'-cyano-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide
CID 21279759
1-[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21279761
1-[2-(5-Cyanopentylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21279762
4-[4-(2-[2,2,2-Trifluoroethyl]guanidino)pyrimid-2-ylthio]butyronitrile
CID 21279772

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298803) is 1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is CNC(NCCSCc1nccc(N/C(N)=N/CC(F)(F)F)n1)=C(C#N)C#N.
What is the InChIKey of 1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is IKXGOTXBWDFMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N9S/c1-22-13(10(6-19)7-20)24-4-5-28-8-12-23-3-2-11(26-12)27-14(21)25-9-15(16,17)18/h2-3,22,24H,4-5,8-9H2,1H3,(H3,21,23,25,26,27).
What are the key properties of 1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 413.43 g/mol, XLogP of 1.07, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).