1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine

C14H20F2N4S — CID 116511817

IUPAC1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine
SMILESNN/C(=N\C1CCCCC1)Nc1ccccc1SC(F)F
InChIInChI=1S/C14H20F2N4S/c15-13(16)21-12-9-5-4-8-11(12)19-14(20-17)18-10-6-2-1-3-7-10/h4-5,8-10,13H,1-3,6-7,17H2,(H2,18,19,20)
InChIKeyFHHDYRQOGDTEBW-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.57
Rot. Bonds4

About 1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine

1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine (PubChem CID 116511817) has the molecular formula C14H20F2N4S and a molecular weight of 314.40 g/mol. Its IUPAC name is 1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine.

Molecular Properties

Compound Name1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine
PubChem CID116511817
Molecular FormulaC14H20F2N4S
Molecular Weight314.40 g/mol
Exact Mass314.14
IUPAC Name1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine
SMILESNN/C(=N\C1CCCCC1)Nc1ccccc1SC(F)F
InChIInChI=1S/C14H20F2N4S/c15-13(16)21-12-9-5-4-8-11(12)19-14(20-17)18-10-6-2-1-3-7-10/h4-5,8-10,13H,1-3,6-7,17H2,(H2,18,19,20)
InChIKeyFHHDYRQOGDTEBW-UHFFFAOYSA-N
XLogP3.57
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine?
The IUPAC name of 1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine (CID 116511817) is 1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine.
What is the SMILES notation for 1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine?
The canonical SMILES for 1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine is NN/C(=N\C1CCCCC1)Nc1ccccc1SC(F)F.
What is the InChIKey of 1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine?
The InChIKey is FHHDYRQOGDTEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4S/c15-13(16)21-12-9-5-4-8-11(12)19-14(20-17)18-10-6-2-1-3-7-10/h4-5,8-10,13H,1-3,6-7,17H2,(H2,18,19,20).
What are the key properties of 1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine?
1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine has a molecular weight of 314.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine is sourced from PubChem (CID 116511817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).