1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

C12H17F3N8S — CID 21298706

IUPAC1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CN/C(N)=N/CCCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H17F3N8S/c13-12(14,15)6-20-10(18)23-11-22-8(5-24-11)3-1-2-4-19-9(17)21-7-16/h5H,1-4,6H2,(H3,17,19,21)(H3,18,20,22,23)
InChIKeyJWHXZFPGMPZVCK-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.14
Rot. Bonds7

About 1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298706) has the molecular formula C12H17F3N8S and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298706
Molecular FormulaC12H17F3N8S
Molecular Weight362.39 g/mol
Exact Mass362.12
IUPAC Name1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CN/C(N)=N/CCCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H17F3N8S/c13-12(14,15)6-20-10(18)23-11-22-8(5-24-11)3-1-2-4-19-9(17)21-7-16/h5H,1-4,6H2,(H3,17,19,21)(H3,18,20,22,23)
InChIKeyJWHXZFPGMPZVCK-UHFFFAOYSA-N
XLogP1.14
TPSA137.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298706) is 1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is N#CN/C(N)=N/CCCCc1csc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is JWHXZFPGMPZVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N8S/c13-12(14,15)6-20-10(18)23-11-22-8(5-24-11)3-1-2-4-19-9(17)21-7-16/h5H,1-4,6H2,(H3,17,19,21)(H3,18,20,22,23).
What are the key properties of 1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 362.39 g/mol, XLogP of 1.14, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[amino-(cyanoamino)methylidene]amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).