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

C10H14F3N9OS3 — CID 173406446

IUPAC1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1nc(CSCC/N=c2\[nH][s+]([O-])nc2N)ns1
InChIInChI=1S/C10H14F3N9OS3/c11-10(12,13)4-17-8(15)19-9-18-5(20-25-9)3-24-2-1-16-7-6(14)21-26(23)22-7/h1-4H2,(H2,14,21)(H,16,22)(H3,15,17,18,19,20)
InChIKeyNANJPZGEZODZEE-UHFFFAOYSA-N
MW429.48 g/mol
LogP0.69
Rot. Bonds7

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

1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 173406446) has the molecular formula C10H14F3N9OS3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID173406446
Molecular FormulaC10H14F3N9OS3
Molecular Weight429.48 g/mol
Exact Mass429.04
IUPAC Name1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1nc(CSCC/N=c2\[nH][s+]([O-])nc2N)ns1
InChIInChI=1S/C10H14F3N9OS3/c11-10(12,13)4-17-8(15)19-9-18-5(20-25-9)3-24-2-1-16-7-6(14)21-26(23)22-7/h1-4H2,(H2,14,21)(H,16,22)(H3,15,17,18,19,20)
InChIKeyNANJPZGEZODZEE-UHFFFAOYSA-N
XLogP0.69
TPSA166.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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Related Compounds

1-[3-[2-[(4-Amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20217065
5-[2-(2,2,2-Trifluoroethyl)guanidino]-3-[2-(2-cyano-3-methylguanidino)-ethylthiomethyl]-1,2,4-thiadiazole
CID 21298796
1-[3-(2-Aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298866
2-cyano-1-methyl-1-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 57108936
5-[2-(2,2,2-Trifluoroethyl)guanidino]-3-[2-(3-cyano-2-methylisothioureido)ethylthiomethyl]-1,2,4-thiadiazole
CID 131712891
1-Cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 20537947
3-Amino-4-{2-[(5-guanidino-1,2,4-thiadiazol-3-yl)methylthio]ethylamino}-1,2,5-thiadiazole 1,1-dioxide
CID 135849662
1-[3-[2-[(4-Amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine
CID 136434953
2-[3-[2-[(4-Amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine
CID 173394000
1-[3-[2-[(4-Amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine
CID 173416180

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 173406446) is 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine is N/C(=N\CC(F)(F)F)Nc1nc(CSCC/N=c2\[nH][s+]([O-])nc2N)ns1.
What is the InChIKey of 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is NANJPZGEZODZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N9OS3/c11-10(12,13)4-17-8(15)19-9-18-5(20-25-9)3-24-2-1-16-7-6(14)21-26(23)22-7/h1-4H2,(H2,14,21)(H,16,22)(H3,15,17,18,19,20).
What are the key properties of 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 429.48 g/mol, XLogP of 0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 173406446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).