methyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate

C11H15F3N8S3 — CID 131712891

IUPACmethyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate
SMILESCS/C(=N\CCSCc1nsc(N/C(N)=N/CC(F)(F)F)n1)NC#N
InChIInChI=1S/C11H15F3N8S3/c1-23-9(19-6-15)17-2-3-24-4-7-20-10(25-22-7)21-8(16)18-5-11(12,13)14/h2-5H2,1H3,(H,17,19)(H3,16,18,20,21,22)
InChIKeyKFZIZNHZGBJEQL-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.85
Rot. Bonds7

About methyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate

methyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate (PubChem CID 131712891) has the molecular formula C11H15F3N8S3 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate
PubChem CID131712891
Molecular FormulaC11H15F3N8S3
Molecular Weight412.49 g/mol
Exact Mass412.05
IUPAC Namemethyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate
SMILESCS/C(=N\CCSCc1nsc(N/C(N)=N/CC(F)(F)F)n1)NC#N
InChIInChI=1S/C11H15F3N8S3/c1-23-9(19-6-15)17-2-3-24-4-7-20-10(25-22-7)21-8(16)18-5-11(12,13)14/h2-5H2,1H3,(H,17,19)(H3,16,18,20,21,22)
InChIKeyKFZIZNHZGBJEQL-UHFFFAOYSA-N
XLogP1.85
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

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
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
3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 103894459
N-(2-methylsulfanylethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304965
3-[2-(2-Cyano-3-methylguanidino)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 20537938
1-Cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine
CID 20537946
1-Cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 20537947
3-[2-(3-Methylthioureido)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 54428626
3-[2-(3-Cyano-2-methylisothioureido)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 131711999
methyl N-cyano-N'-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]carbamimidothioate
CID 154476266

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate (CID 131712891) is methyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate is CS/C(=N\CCSCc1nsc(N/C(N)=N/CC(F)(F)F)n1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate?
The InChIKey is KFZIZNHZGBJEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N8S3/c1-23-9(19-6-15)17-2-3-24-4-7-20-10(25-22-7)21-8(16)18-5-11(12,13)14/h2-5H2,1H3,(H,17,19)(H3,16,18,20,21,22).
What are the key properties of methyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate?
methyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate has a molecular weight of 412.49 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]carbamimidothioate is sourced from PubChem (CID 131712891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).