1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine

C14H22FN3S — CID 110924750

IUPAC1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCNC(=NCCCSc1ccc(F)cc1)NCC
InChIInChI=1S/C14H22FN3S/c1-3-16-14(17-4-2)18-10-5-11-19-13-8-6-12(15)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H2,16,17,18)
InChIKeyBHNXSUBTRJYMTM-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.88
Rot. Bonds7

About 1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine

1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (PubChem CID 110924750) has the molecular formula C14H22FN3S and a molecular weight of 283.42 g/mol. Its IUPAC name is 1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
PubChem CID110924750
Molecular FormulaC14H22FN3S
Molecular Weight283.42 g/mol
Exact Mass283.15
IUPAC Name1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCNC(=NCCCSc1ccc(F)cc1)NCC
InChIInChI=1S/C14H22FN3S/c1-3-16-14(17-4-2)18-10-5-11-19-13-8-6-12(15)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H2,16,17,18)
InChIKeyBHNXSUBTRJYMTM-UHFFFAOYSA-N
XLogP2.88
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (CID 110924750) is 1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is CCNC(=NCCCSc1ccc(F)cc1)NCC.
What is the InChIKey of 1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The InChIKey is BHNXSUBTRJYMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3S/c1-3-16-14(17-4-2)18-10-5-11-19-13-8-6-12(15)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine has a molecular weight of 283.42 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is sourced from PubChem (CID 110924750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).