1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

C12H16F3N7O2S3 — CID 173403065

IUPAC1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCOc1n[s+]([O-])[nH]/c1=N/CCSCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H16F3N7O2S3/c1-24-9-8(21-27(23)22-9)17-2-3-25-4-7-5-26-11(19-7)20-10(16)18-6-12(13,14)15/h5H,2-4,6H2,1H3,(H,17,21)(H3,16,18,19,20)
InChIKeyQEUNHXMWCCIWEP-UHFFFAOYSA-N
MW443.50 g/mol
LogP1.73
Rot. Bonds8

About 1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 173403065) has the molecular formula C12H16F3N7O2S3 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID173403065
Molecular FormulaC12H16F3N7O2S3
Molecular Weight443.50 g/mol
Exact Mass443.05
IUPAC Name1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCOc1n[s+]([O-])[nH]/c1=N/CCSCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H16F3N7O2S3/c1-24-9-8(21-27(23)22-9)17-2-3-25-4-7-5-26-11(19-7)20-10(16)18-6-12(13,14)15/h5H,2-4,6H2,1H3,(H,17,21)(H3,16,18,19,20)
InChIKeyQEUNHXMWCCIWEP-UHFFFAOYSA-N
XLogP1.73
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 173403065) is 1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is COc1n[s+]([O-])[nH]/c1=N/CCSCc1csc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is QEUNHXMWCCIWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N7O2S3/c1-24-9-8(21-27(23)22-9)17-2-3-25-4-7-5-26-11(19-7)20-10(16)18-6-12(13,14)15/h5H,2-4,6H2,1H3,(H,17,21)(H3,16,18,19,20).
What are the key properties of 1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 443.50 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 173403065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).