1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine

C14H24F3N7O2S2 — CID 57054005

IUPAC1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
SMILESCc1sc(N/C(N)=N/CC(F)(F)F)nc1CCCCN(C)C(N)=NS(C)(=O)=O
InChIInChI=1S/C14H24F3N7O2S2/c1-9-10(6-4-5-7-24(2)12(19)23-28(3,25)26)21-13(27-9)22-11(18)20-8-14(15,16)17/h4-8H2,1-3H3,(H2,19,23)(H3,18,20,21,22)
InChIKeyFUUFFNLWIJNHIY-UHFFFAOYSA-N
MW443.52 g/mol
LogP1.27
Rot. Bonds8

About 1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine

1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine (PubChem CID 57054005) has the molecular formula C14H24F3N7O2S2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine.

Molecular Properties

Compound Name1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
PubChem CID57054005
Molecular FormulaC14H24F3N7O2S2
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
SMILESCc1sc(N/C(N)=N/CC(F)(F)F)nc1CCCCN(C)C(N)=NS(C)(=O)=O
InChIInChI=1S/C14H24F3N7O2S2/c1-9-10(6-4-5-7-24(2)12(19)23-28(3,25)26)21-13(27-9)22-11(18)20-8-14(15,16)17/h4-8H2,1-3H3,(H2,19,23)(H3,18,20,21,22)
InChIKeyFUUFFNLWIJNHIY-UHFFFAOYSA-N
XLogP1.27
TPSA139.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
The IUPAC name of 1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine (CID 57054005) is 1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine.
What is the SMILES notation for 1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
The canonical SMILES for 1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine is Cc1sc(N/C(N)=N/CC(F)(F)F)nc1CCCCN(C)C(N)=NS(C)(=O)=O.
What is the InChIKey of 1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
The InChIKey is FUUFFNLWIJNHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N7O2S2/c1-9-10(6-4-5-7-24(2)12(19)23-28(3,25)26)21-13(27-9)22-11(18)20-8-14(15,16)17/h4-8H2,1-3H3,(H2,19,23)(H3,18,20,21,22).
What are the key properties of 1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine has a molecular weight of 443.52 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-methylsulfonyl-1-[4-[5-methyl-2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine is sourced from PubChem (CID 57054005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).