3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide

C15H12FN3S2 — CID 107118435

IUPAC3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSc2nc3ccccc3s2)c1F
InChIInChI=1S/C15H12FN3S2/c16-13-9(4-3-5-10(13)14(17)18)8-20-15-19-11-6-1-2-7-12(11)21-15/h1-7H,8H2,(H3,17,18)
InChIKeyMWHXEVGVBBISQS-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.01
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide

3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide (PubChem CID 107118435) has the molecular formula C15H12FN3S2 and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide
PubChem CID107118435
Molecular FormulaC15H12FN3S2
Molecular Weight317.41 g/mol
Exact Mass317.05
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSc2nc3ccccc3s2)c1F
InChIInChI=1S/C15H12FN3S2/c16-13-9(4-3-5-10(13)14(17)18)8-20-15-19-11-6-1-2-7-12(11)21-15/h1-7H,8H2,(H3,17,18)
InChIKeyMWHXEVGVBBISQS-UHFFFAOYSA-N
XLogP4.01
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.01
H-Bond Donors ≤ 52
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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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide
CID 28556815
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 107118487
2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107118452
[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
CID 43530097
[2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7803309
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
3-(butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118475
[(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7803319
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54251376
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1,3-thiazol-2-yl)benzamide
CID 8762764
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide (CID 107118435) is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cccc(CSc2nc3ccccc3s2)c1F.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide?
The InChIKey is MWHXEVGVBBISQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3S2/c16-13-9(4-3-5-10(13)14(17)18)8-20-15-19-11-6-1-2-7-12(11)21-15/h1-7H,8H2,(H3,17,18).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide?
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide has a molecular weight of 317.41 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide is sourced from PubChem (CID 107118435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).