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

C12H20F3N7O2S3 — CID 21298797

IUPAC2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
SMILESC/N=C(/NCCSCc1csc(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O
InChIInChI=1S/C12H20F3N7O2S3/c1-17-10(22-27(2,23)24)18-3-4-25-5-8-6-26-11(20-8)21-9(16)19-7-12(13,14)15/h6H,3-5,7H2,1-2H3,(H2,17,18,22)(H3,16,19,20,21)
InChIKeyGUUYIHFWXYHIOM-UHFFFAOYSA-N
MW447.53 g/mol
LogP0.79
Rot. Bonds8

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

2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine (PubChem CID 21298797) has the molecular formula C12H20F3N7O2S3 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
PubChem CID21298797
Molecular FormulaC12H20F3N7O2S3
Molecular Weight447.53 g/mol
Exact Mass447.08
IUPAC Name2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
SMILESC/N=C(/NCCSCc1csc(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O
InChIInChI=1S/C12H20F3N7O2S3/c1-17-10(22-27(2,23)24)18-3-4-25-5-8-6-26-11(20-8)21-9(16)19-7-12(13,14)15/h6H,3-5,7H2,1-2H3,(H2,17,18,22)(H3,16,19,20,21)
InChIKeyGUUYIHFWXYHIOM-UHFFFAOYSA-N
XLogP0.79
TPSA133.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[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-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 14182086
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-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
CID 21298862
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
3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide
CID 57214200
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
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3,3-pentafluoropropyl)guanidine
CID 21298717
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
(Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine
CID 88701159
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine (CID 21298797) is 2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine is C/N=C(/NCCSCc1csc(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O.
What is the InChIKey of 2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
The InChIKey is GUUYIHFWXYHIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N7O2S3/c1-17-10(22-27(2,23)24)18-3-4-25-5-8-6-26-11(20-8)21-9(16)19-7-12(13,14)15/h6H,3-5,7H2,1-2H3,(H2,17,18,22)(H3,16,19,20,21).
What are the key properties of 2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine has a molecular weight of 447.53 g/mol, XLogP of 0.79, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 21298797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).