bis(4-fluorophenyl)methyl carbamimidothioate

C14H12F2N2S — CID 8830072

IUPACbis(4-fluorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C14H12F2N2S/c15-11-5-1-9(2-6-11)13(19-14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H3,17,18)
InChIKeyOCEUZLXUWSWOBX-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.68
Rot. Bonds3

About bis(4-fluorophenyl)methyl carbamimidothioate

bis(4-fluorophenyl)methyl carbamimidothioate (PubChem CID 8830072) has the molecular formula C14H12F2N2S and a molecular weight of 278.33 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl carbamimidothioate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl carbamimidothioate
PubChem CID8830072
Molecular FormulaC14H12F2N2S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namebis(4-fluorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C14H12F2N2S/c15-11-5-1-9(2-6-11)13(19-14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H3,17,18)
InChIKeyOCEUZLXUWSWOBX-UHFFFAOYSA-N
XLogP3.68
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
CID 1337
S-Benzylthiuronium chloride
CID 10852
S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
CID 1331
Benzyl Carbamimidothioate
CID 5138
Amino(benzylsulfanyl)methaniminium chloride
CID 2765856
(((3-Methylphenyl)methyl)sulfanyl)methanimidamide
CID 2525976
1-{[N-(1-Imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene
CID 9543472
4-Fluorobenzyl carbamimidothioate hydrochloride
CID 2803022
2-Phenethyl-isothiourea
CID 410658
(4-Ethylphenyl)methyl carbamimidothioate;hydrochloride
CID 49866090
(4-Methylphenyl)methyl carbamimidothioate
CID 416231
4-Fluorobenzyl carbamimidothioate
CID 2732441

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)methyl carbamimidothioate?
The IUPAC name of bis(4-fluorophenyl)methyl carbamimidothioate (CID 8830072) is bis(4-fluorophenyl)methyl carbamimidothioate.
What is the SMILES notation for bis(4-fluorophenyl)methyl carbamimidothioate?
The canonical SMILES for bis(4-fluorophenyl)methyl carbamimidothioate is [H]/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)methyl carbamimidothioate?
The InChIKey is OCEUZLXUWSWOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2S/c15-11-5-1-9(2-6-11)13(19-14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H3,17,18).
What are the key properties of bis(4-fluorophenyl)methyl carbamimidothioate?
bis(4-fluorophenyl)methyl carbamimidothioate has a molecular weight of 278.33 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)methyl carbamimidothioate is sourced from PubChem (CID 8830072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).