2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide

C10H13FN2O2S — CID 79682063

IUPAC2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1SCC(O)CO
InChIInChI=1S/C10H13FN2O2S/c11-6-1-2-9(8(3-6)10(12)13)16-5-7(15)4-14/h1-3,7,14-15H,4-5H2,(H3,12,13)
InChIKeyNLHSHTHEDWQOJP-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.56
Rot. Bonds5

About 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide

2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide (PubChem CID 79682063) has the molecular formula C10H13FN2O2S and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide
PubChem CID79682063
Molecular FormulaC10H13FN2O2S
Molecular Weight244.29 g/mol
Exact Mass244.07
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1SCC(O)CO
InChIInChI=1S/C10H13FN2O2S/c11-6-1-2-9(8(3-6)10(12)13)16-5-7(15)4-14/h1-3,7,14-15H,4-5H2,(H3,12,13)
InChIKeyNLHSHTHEDWQOJP-UHFFFAOYSA-N
XLogP0.56
TPSA90.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide (CID 79682063) is 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1SCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide?
The InChIKey is NLHSHTHEDWQOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2S/c11-6-1-2-9(8(3-6)10(12)13)16-5-7(15)4-14/h1-3,7,14-15H,4-5H2,(H3,12,13).
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide?
2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide has a molecular weight of 244.29 g/mol, XLogP of 0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzenecarboximidamide is sourced from PubChem (CID 79682063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).