1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine

C13H20F5N7O2S3 — CID 154043547

IUPAC1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
SMILESCN(CCSCc1csc(N/C(N)=N/CC(F)(F)C(F)(F)F)n1)C(N)=NS(C)(=O)=O
InChIInChI=1S/C13H20F5N7O2S3/c1-25(10(20)24-30(2,26)27)3-4-28-5-8-6-29-11(22-8)23-9(19)21-7-12(14,15)13(16,17)18/h6H,3-5,7H2,1-2H3,(H2,20,24)(H3,19,21,22,23)
InChIKeyRSBDHJCXQGNMBF-UHFFFAOYSA-N
MW497.54 g/mol
LogP1.51
Rot. Bonds9

About 1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine

1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine (PubChem CID 154043547) has the molecular formula C13H20F5N7O2S3 and a molecular weight of 497.54 g/mol. Its IUPAC name is 1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
PubChem CID154043547
Molecular FormulaC13H20F5N7O2S3
Molecular Weight497.54 g/mol
Exact Mass497.08
IUPAC Name1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
SMILESCN(CCSCc1csc(N/C(N)=N/CC(F)(F)C(F)(F)F)n1)C(N)=NS(C)(=O)=O
InChIInChI=1S/C13H20F5N7O2S3/c1-25(10(20)24-30(2,26)27)3-4-28-5-8-6-29-11(22-8)23-9(19)21-7-12(14,15)13(16,17)18/h6H,3-5,7H2,1-2H3,(H2,20,24)(H3,19,21,22,23)
InChIKeyRSBDHJCXQGNMBF-UHFFFAOYSA-N
XLogP1.51
TPSA139.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3,3-pentafluoropropyl)guanidine
CID 21298717
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 14182086
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-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 57080273
1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 154233227
3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide
CID 57214200
1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine
CID 21298867
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
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-(5-aminopentyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298861
(Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 54587066
2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
CID 70458329

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
The IUPAC name of 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) is 1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine is CN(CCSCc1csc(N/C(N)=N/CC(F)(F)C(F)(F)F)n1)C(N)=NS(C)(=O)=O.
What is the InChIKey of 1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
The InChIKey is RSBDHJCXQGNMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F5N7O2S3/c1-25(10(20)24-30(2,26)27)3-4-28-5-8-6-29-11(22-8)23-9(19)21-7-12(14,15)13(16,17)18/h6H,3-5,7H2,1-2H3,(H2,20,24)(H3,19,21,22,23).
What are the key properties of 1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine has a molecular weight of 497.54 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 154043547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).