1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine

C12H18F5N3S — CID 87646132

IUPAC1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine
SMILES[H]/N=C(\N)N(CCCCC)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C12H18F5N3S/c1-2-3-4-9-20(12(18)19)10-5-7-11(8-6-10)21(13,14,15,16)17/h5-8H,2-4,9H2,1H3,(H3,18,19)
InChIKeyIVTOPSUCISFYMN-UHFFFAOYSA-N
MW331.35 g/mol
LogP5.23
Rot. Bonds6

About 1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine

1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine (PubChem CID 87646132) has the molecular formula C12H18F5N3S and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine.

Molecular Properties

Compound Name1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine
PubChem CID87646132
Molecular FormulaC12H18F5N3S
Molecular Weight331.35 g/mol
Exact Mass331.11
IUPAC Name1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine
SMILES[H]/N=C(\N)N(CCCCC)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C12H18F5N3S/c1-2-3-4-9-20(12(18)19)10-5-7-11(8-6-10)21(13,14,15,16)17/h5-8H,2-4,9H2,1H3,(H3,18,19)
InChIKeyIVTOPSUCISFYMN-UHFFFAOYSA-N
XLogP5.23
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.35
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine?
The IUPAC name of 1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine (CID 87646132) is 1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine.
What is the SMILES notation for 1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine?
The canonical SMILES for 1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine is [H]/N=C(\N)N(CCCCC)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine?
The InChIKey is IVTOPSUCISFYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F5N3S/c1-2-3-4-9-20(12(18)19)10-5-7-11(8-6-10)21(13,14,15,16)17/h5-8H,2-4,9H2,1H3,(H3,18,19).
What are the key properties of 1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine?
1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine has a molecular weight of 331.35 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1-pentylguanidine is sourced from PubChem (CID 87646132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).