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

C12H18FN3S — CID 110913654

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCCCSc1ccc(F)cc1
InChIInChI=1S/C12H18FN3S/c1-14-12(15-2)16-8-3-9-17-11-6-4-10(13)5-7-11/h4-7H,3,8-9H2,1-2H3,(H2,14,15,16)
InChIKeyWAKZWGDOSNPJGA-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.10
Rot. Bonds5

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

1-[3-(4-fluorophenyl)sulfanylpropyl]-2,3-dimethylguanidine (PubChem CID 110913654) has the molecular formula C12H18FN3S and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2,3-dimethylguanidine
PubChem CID110913654
Molecular FormulaC12H18FN3S
Molecular Weight255.36 g/mol
Exact Mass255.12
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCCCSc1ccc(F)cc1
InChIInChI=1S/C12H18FN3S/c1-14-12(15-2)16-8-3-9-17-11-6-4-10(13)5-7-11/h4-7H,3,8-9H2,1-2H3,(H2,14,15,16)
InChIKeyWAKZWGDOSNPJGA-UHFFFAOYSA-N
XLogP2.10
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.10
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-(4-fluorophenyl)sulfanylpropyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2,3-dimethylguanidine (CID 110913654) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2,3-dimethylguanidine is C/N=C(\NC)NCCCSc1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2,3-dimethylguanidine?
The InChIKey is WAKZWGDOSNPJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3S/c1-14-12(15-2)16-8-3-9-17-11-6-4-10(13)5-7-11/h4-7H,3,8-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2,3-dimethylguanidine?
1-[3-(4-fluorophenyl)sulfanylpropyl]-2,3-dimethylguanidine has a molecular weight of 255.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2,3-dimethylguanidine is sourced from PubChem (CID 110913654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).