1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine

C6H12F3N5O2S — CID 162674043

IUPAC1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine
SMILESCN(C)/C(N)=N/C(N)=N/S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H12F3N5O2S/c1-14(2)5(11)12-4(10)13-17(15,16)3-6(7,8)9/h3H2,1-2H3,(H4,10,11,12,13)
InChIKeyMZMLJMRCPZHKMI-UHFFFAOYSA-N
MW275.26 g/mol
LogP-0.93
Rot. Bonds2

About 1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine

1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine (PubChem CID 162674043) has the molecular formula C6H12F3N5O2S and a molecular weight of 275.26 g/mol. Its IUPAC name is 1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine.

Molecular Properties

Compound Name1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine
PubChem CID162674043
Molecular FormulaC6H12F3N5O2S
Molecular Weight275.26 g/mol
Exact Mass275.07
IUPAC Name1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine
SMILESCN(C)/C(N)=N/C(N)=N/S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H12F3N5O2S/c1-14(2)5(11)12-4(10)13-17(15,16)3-6(7,8)9/h3H2,1-2H3,(H4,10,11,12,13)
InChIKeyMZMLJMRCPZHKMI-UHFFFAOYSA-N
XLogP-0.93
TPSA114.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine?
The IUPAC name of 1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine (CID 162674043) is 1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine.
What is the SMILES notation for 1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine?
The canonical SMILES for 1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine is CN(C)/C(N)=N/C(N)=N/S(=O)(=O)CC(F)(F)F.
What is the InChIKey of 1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine?
The InChIKey is MZMLJMRCPZHKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N5O2S/c1-14(2)5(11)12-4(10)13-17(15,16)3-6(7,8)9/h3H2,1-2H3,(H4,10,11,12,13).
What are the key properties of 1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine?
1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine has a molecular weight of 275.26 g/mol, XLogP of -0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-[(E)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]guanidine is sourced from PubChem (CID 162674043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).