1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride

C14H23ClFN5OS — CID 75308362

IUPAC1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride
SMILESCC(C)/N=C(\N)N=C(N)NOCCCSc1ccc(F)cc1.Cl
InChIInChI=1S/C14H22FN5OS.ClH/c1-10(2)18-13(16)19-14(17)20-21-8-3-9-22-12-6-4-11(15)5-7-12;/h4-7,10H,3,8-9H2,1-2H3,(H5,16,17,18,19,20);1H
InChIKeyGYARAHSRNZUUDU-UHFFFAOYSA-N
MW363.89 g/mol
LogP2.29
Rot. Bonds7

About 1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride

1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride (PubChem CID 75308362) has the molecular formula C14H23ClFN5OS and a molecular weight of 363.89 g/mol. Its IUPAC name is 1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride
PubChem CID75308362
Molecular FormulaC14H23ClFN5OS
Molecular Weight363.89 g/mol
Exact Mass363.13
IUPAC Name1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride
SMILESCC(C)/N=C(\N)N=C(N)NOCCCSc1ccc(F)cc1.Cl
InChIInChI=1S/C14H22FN5OS.ClH/c1-10(2)18-13(16)19-14(17)20-21-8-3-9-22-12-6-4-11(15)5-7-12;/h4-7,10H,3,8-9H2,1-2H3,(H5,16,17,18,19,20);1H
InChIKeyGYARAHSRNZUUDU-UHFFFAOYSA-N
XLogP2.29
TPSA98.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride?
The IUPAC name of 1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride (CID 75308362) is 1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride.
What is the SMILES notation for 1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride?
The canonical SMILES for 1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride is CC(C)/N=C(\N)N=C(N)NOCCCSc1ccc(F)cc1.Cl.
What is the InChIKey of 1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride?
The InChIKey is GYARAHSRNZUUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN5OS.ClH/c1-10(2)18-13(16)19-14(17)20-21-8-3-9-22-12-6-4-11(15)5-7-12;/h4-7,10H,3,8-9H2,1-2H3,(H5,16,17,18,19,20);1H.
What are the key properties of 1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride?
1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride has a molecular weight of 363.89 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-(4-fluorophenyl)sulfanylpropoxyamino]methylidene]-2-propan-2-ylguanidine;hydrochloride is sourced from PubChem (CID 75308362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).