1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine

C11H14ClF3N4O2S2 — CID 54214083

IUPAC1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine
SMILESC/N=C(\NCCSCc1ncccc1Cl)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H14ClF3N4O2S2/c1-16-10(19-23(20,21)11(13,14)15)18-5-6-22-7-9-8(12)3-2-4-17-9/h2-4H,5-7H2,1H3,(H2,16,18,19)
InChIKeyPXXNAWHPVDDSAH-UHFFFAOYSA-N
MW390.84 g/mol
LogP1.98
Rot. Bonds6

About 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine

1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine (PubChem CID 54214083) has the molecular formula C11H14ClF3N4O2S2 and a molecular weight of 390.84 g/mol. Its IUPAC name is 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine.

Molecular Properties

Compound Name1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine
PubChem CID54214083
Molecular FormulaC11H14ClF3N4O2S2
Molecular Weight390.84 g/mol
Exact Mass390.02
IUPAC Name1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine
SMILESC/N=C(\NCCSCc1ncccc1Cl)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H14ClF3N4O2S2/c1-16-10(19-23(20,21)11(13,14)15)18-5-6-22-7-9-8(12)3-2-4-17-9/h2-4H,5-7H2,1H3,(H2,16,18,19)
InChIKeyPXXNAWHPVDDSAH-UHFFFAOYSA-N
XLogP1.98
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 51.98
H-Bond Donors ≤ 52
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-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine?
The IUPAC name of 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine (CID 54214083) is 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine.
What is the SMILES notation for 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine?
The canonical SMILES for 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine is C/N=C(\NCCSCc1ncccc1Cl)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine?
The InChIKey is PXXNAWHPVDDSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N4O2S2/c1-16-10(19-23(20,21)11(13,14)15)18-5-6-22-7-9-8(12)3-2-4-17-9/h2-4H,5-7H2,1H3,(H2,16,18,19).
What are the key properties of 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine?
1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine has a molecular weight of 390.84 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-(trifluoromethylsulfonyl)guanidine is sourced from PubChem (CID 54214083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).