hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid

C11H18F3N7O2S — CID 70472448

IUPAChydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(SCCCC(=O)O)n1.NN
InChIInChI=1S/C11H14F3N5O2S.H4N2/c12-11(13,14)6-17-9(15)18-7-3-4-16-10(19-7)22-5-1-2-8(20)21;1-2/h3-4H,1-2,5-6H2,(H,20,21)(H3,15,16,17,18,19);1-2H2
InChIKeyXNMCGHMFOUXKRE-UHFFFAOYSA-N
MW369.37 g/mol
LogP0.54
Rot. Bonds7

About hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid

hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid (PubChem CID 70472448) has the molecular formula C11H18F3N7O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Namehydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid
PubChem CID70472448
Molecular FormulaC11H18F3N7O2S
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Namehydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(SCCCC(=O)O)n1.NN
InChIInChI=1S/C11H14F3N5O2S.H4N2/c12-11(13,14)6-17-9(15)18-7-3-4-16-10(19-7)22-5-1-2-8(20)21;1-2/h3-4H,1-2,5-6H2,(H,20,21)(H3,15,16,17,18,19);1-2H2
InChIKeyXNMCGHMFOUXKRE-UHFFFAOYSA-N
XLogP0.54
TPSA165.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
N-(2-hydroxyethyl)-4-[4-(2-[2,2,2-trifluoroethyl]guanidino)pyrimid-2-ylthio]butyramide
CID 13883782
1-[2-(4-Hydrazinyl-4-oxobutyl)sulfanylpyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 13883786
4-[4-(2-[2,2,2-Trifluoroethyl]guanidino)pyrimid-2-ylthio]butyramide
CID 13883806
5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylpentanamide
CID 13883807
6-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylhexanamide
CID 13883808
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

Frequently Asked Questions

What is the IUPAC name of hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid?
The IUPAC name of hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid (CID 70472448) is hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid?
The canonical SMILES for hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid is N/C(=N\CC(F)(F)F)Nc1ccnc(SCCCC(=O)O)n1.NN.
What is the InChIKey of hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid?
The InChIKey is XNMCGHMFOUXKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O2S.H4N2/c12-11(13,14)6-17-9(15)18-7-3-4-16-10(19-7)22-5-1-2-8(20)21;1-2/h3-4H,1-2,5-6H2,(H,20,21)(H3,15,16,17,18,19);1-2H2.
What are the key properties of hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid?
hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid has a molecular weight of 369.37 g/mol, XLogP of 0.54, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 70472448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).