1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate

C10H12FNOS — CID 134241466

IUPAC1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate
SMILESC/N=C(\SC(C)O)c1ccc(F)cc1
InChIInChI=1S/C10H12FNOS/c1-7(13)14-10(12-2)8-3-5-9(11)6-4-8/h3-7,13H,1-2H3/b12-10-
InChIKeyLDTBNHILGWOLGB-BENRWUELSA-N
MW213.28 g/mol
LogP2.27
Rot. Bonds2

About 1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate

1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate (PubChem CID 134241466) has the molecular formula C10H12FNOS and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate.

Molecular Properties

Compound Name1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate
PubChem CID134241466
Molecular FormulaC10H12FNOS
Molecular Weight213.28 g/mol
Exact Mass213.06
IUPAC Name1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate
SMILESC/N=C(\SC(C)O)c1ccc(F)cc1
InChIInChI=1S/C10H12FNOS/c1-7(13)14-10(12-2)8-3-5-9(11)6-4-8/h3-7,13H,1-2H3/b12-10-
InChIKeyLDTBNHILGWOLGB-BENRWUELSA-N
XLogP2.27
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate?
The IUPAC name of 1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate (CID 134241466) is 1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate.
What is the SMILES notation for 1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate?
The canonical SMILES for 1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate is C/N=C(\SC(C)O)c1ccc(F)cc1.
What is the InChIKey of 1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate?
The InChIKey is LDTBNHILGWOLGB-BENRWUELSA-N. The full InChI is InChI=1S/C10H12FNOS/c1-7(13)14-10(12-2)8-3-5-9(11)6-4-8/h3-7,13H,1-2H3/b12-10-.
What are the key properties of 1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate?
1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate has a molecular weight of 213.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 4-fluoro-N-methylbenzenecarboximidothioate is sourced from PubChem (CID 134241466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).