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

C13H22F3N7O2S2 — CID 21298722

IUPAC2-methyl-1-methylsulfonyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
SMILESC/N=C(/NCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O
InChIInChI=1S/C13H22F3N7O2S2/c1-18-11(23-27(2,24)25)19-6-4-3-5-9-7-26-12(21-9)22-10(17)20-8-13(14,15)16/h7H,3-6,8H2,1-2H3,(H2,18,19,23)(H3,17,20,21,22)
InChIKeyOELRRPSDAKYPLD-UHFFFAOYSA-N
MW429.49 g/mol
LogP0.88
Rot. Bonds8

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

2-methyl-1-methylsulfonyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine (PubChem CID 21298722) has the molecular formula C13H22F3N7O2S2 and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-methyl-1-methylsulfonyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-methylsulfonyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
PubChem CID21298722
Molecular FormulaC13H22F3N7O2S2
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Name2-methyl-1-methylsulfonyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
SMILESC/N=C(/NCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O
InChIInChI=1S/C13H22F3N7O2S2/c1-18-11(23-27(2,24)25)19-6-4-3-5-9-7-26-12(21-9)22-10(17)20-8-13(14,15)16/h7H,3-6,8H2,1-2H3,(H2,18,19,23)(H3,17,20,21,22)
InChIKeyOELRRPSDAKYPLD-UHFFFAOYSA-N
XLogP0.88
TPSA133.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 50.88
H-Bond Donors ≤ 54
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'}

Analyze 2-methyl-1-methylsulfonyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfonyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
The IUPAC name of 2-methyl-1-methylsulfonyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine (CID 21298722) is 2-methyl-1-methylsulfonyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine.
What is the SMILES notation for 2-methyl-1-methylsulfonyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
The canonical SMILES for 2-methyl-1-methylsulfonyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine is C/N=C(/NCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1)NS(C)(=O)=O.
What is the InChIKey of 2-methyl-1-methylsulfonyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
The InChIKey is OELRRPSDAKYPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N7O2S2/c1-18-11(23-27(2,24)25)19-6-4-3-5-9-7-26-12(21-9)22-10(17)20-8-13(14,15)16/h7H,3-6,8H2,1-2H3,(H2,18,19,23)(H3,17,20,21,22).
What are the key properties of 2-methyl-1-methylsulfonyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
2-methyl-1-methylsulfonyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine has a molecular weight of 429.49 g/mol, XLogP of 0.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfonyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine is sourced from PubChem (CID 21298722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).