[5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate

C15H14ClFN2OS2 — CID 145480261

IUPAC[5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(Cl)ccc1Oc1ccc(F)cc1CS
InChIInChI=1S/C15H14ClFN2OS2/c16-11-1-3-14(10(5-11)8-22-15(18)19)20-13-4-2-12(17)6-9(13)7-21/h1-6,21H,7-8H2,(H3,18,19)
InChIKeyGVZRFMZZISKEJB-UHFFFAOYSA-N
MW356.88 g/mol
LogP4.83
Rot. Bonds5

About [5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate

[5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate (PubChem CID 145480261) has the molecular formula C15H14ClFN2OS2 and a molecular weight of 356.88 g/mol. Its IUPAC name is [5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate
PubChem CID145480261
Molecular FormulaC15H14ClFN2OS2
Molecular Weight356.88 g/mol
Exact Mass356.02
IUPAC Name[5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cc(Cl)ccc1Oc1ccc(F)cc1CS
InChIInChI=1S/C15H14ClFN2OS2/c16-11-1-3-14(10(5-11)8-22-15(18)19)20-13-4-2-12(17)6-9(13)7-21/h1-6,21H,7-8H2,(H3,18,19)
InChIKeyGVZRFMZZISKEJB-UHFFFAOYSA-N
XLogP4.83
TPSA59.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate
CID 25070871
[2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide
CID 62706998
(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360623
(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
2-[5-chloro-2-(2-chloro-4-fluorophenoxy)phenyl]ethanamine
CID 114862601
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360621
[2-[2-(carbamimidoylsulfanylmethyl)-4-iodophenoxy]-5-nitrosophenyl]methyl carbamimidothioate
CID 89242440
1-[2-(bromomethyl)-4-fluorophenoxy]-4-chloro-2-fluorobenzene
CID 114267907
[2-[2-[(carbamothioylamino)methyl]-4-chlorophenyl]sulfanyl-5-chlorophenyl]methyl carbamimidothioate
CID 173106885
[2-(2-bromo-4-fluorophenoxy)-5-chlorophenyl]methanol
CID 114845999
[2-(carbamimidoylsulfanylmethyl)-4,5-difluorophenyl]methyl carbamimidothioate;[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;[2-[[N'-(4-chlorophenyl)carbamimidoyl]sulfanylmethyl]-4,5-difluorophenyl]methyl N'-(4-chlorophenyl)carbamimidothioate;[2-[[N'-(2,4-difluorophenyl)carbamimidoyl]sulfanylmethyl]-4-fluorophenyl]methyl N'-(2,4-difluorophenyl)carbamimidothioate
CID 167675387

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate?
The IUPAC name of [5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate (CID 145480261) is [5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate.
What is the SMILES notation for [5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate?
The canonical SMILES for [5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1cc(Cl)ccc1Oc1ccc(F)cc1CS.
What is the InChIKey of [5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate?
The InChIKey is GVZRFMZZISKEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2OS2/c16-11-1-3-14(10(5-11)8-22-15(18)19)20-13-4-2-12(17)6-9(13)7-21/h1-6,21H,7-8H2,(H3,18,19).
What are the key properties of [5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate?
[5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate has a molecular weight of 356.88 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate is sourced from PubChem (CID 145480261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).