4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide

C15H12FN3S2 — CID 28556815

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2nc3ccccc3s2)c(F)c1
InChIInChI=1S/C15H12FN3S2/c16-11-7-9(14(17)18)5-6-10(11)8-20-15-19-12-3-1-2-4-13(12)21-15/h1-7H,8H2,(H3,17,18)
InChIKeySAGCKNAGCUHUOK-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.01
Rot. Bonds4

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide (PubChem CID 28556815) has the molecular formula C15H12FN3S2 and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide
PubChem CID28556815
Molecular FormulaC15H12FN3S2
Molecular Weight317.41 g/mol
Exact Mass317.05
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2nc3ccccc3s2)c(F)c1
InChIInChI=1S/C15H12FN3S2/c16-11-7-9(14(17)18)5-6-10(11)8-20-15-19-12-3-1-2-4-13(12)21-15/h1-7H,8H2,(H3,17,18)
InChIKeySAGCKNAGCUHUOK-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

3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118435
[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
CID 43530097
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103
3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 60885148
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668601
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54251376
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-[2-(2-fluorophenyl)acetyl]benzohydrazide
CID 24635702
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162
3-fluoro-4-(phenoxymethyl)benzenecarboximidamide;dihydrochloride
CID 175793778
3-fluoro-4-(indazol-1-ylmethyl)benzenecarboximidamide
CID 62141885
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine
CID 107524402

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide (CID 28556815) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2nc3ccccc3s2)c(F)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide?
The InChIKey is SAGCKNAGCUHUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3S2/c16-11-7-9(14(17)18)5-6-10(11)8-20-15-19-12-3-1-2-4-13(12)21-15/h1-7H,8H2,(H3,17,18).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-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 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 28556815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).