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

C12H16F3N7OS3 — CID 57080273

IUPAC1-[4-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCOc1nsnc1NCCSCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H16F3N7OS3/c1-23-9-8(21-26-22-9)17-2-3-24-4-7-5-25-11(19-7)20-10(16)18-6-12(13,14)15/h5H,2-4,6H2,1H3,(H,17,21)(H3,16,18,19,20)
InChIKeyUQTSMQLYJCJZTE-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.64
Rot. Bonds9

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

1-[4-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 57080273) has the molecular formula C12H16F3N7OS3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[4-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[4-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID57080273
Molecular FormulaC12H16F3N7OS3
Molecular Weight427.50 g/mol
Exact Mass427.05
IUPAC Name1-[4-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCOc1nsnc1NCCSCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H16F3N7OS3/c1-23-9-8(21-26-22-9)17-2-3-24-4-7-5-25-11(19-7)20-10(16)18-6-12(13,14)15/h5H,2-4,6H2,1H3,(H,17,21)(H3,16,18,19,20)
InChIKeyUQTSMQLYJCJZTE-UHFFFAOYSA-N
XLogP2.64
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 14182086
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
1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 154233227
2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 21298797
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3,3-pentafluoropropyl)guanidine
CID 21298717
3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide
CID 57214200
1-[4-(5-aminopentyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298861
1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 154043547
1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine
CID 21298867
1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298830
1-cyano-2-methyl-3-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 21298796
but-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 173403339

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[4-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 57080273) is 1-[4-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[4-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[4-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is COc1nsnc1NCCSCc1csc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[4-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is UQTSMQLYJCJZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N7OS3/c1-23-9-8(21-26-22-9)17-2-3-24-4-7-5-25-11(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-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[4-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 427.50 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 57080273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).