carbamimidoyl 4-fluorobenzenecarboximidothioate

C8H8FN3S — CID 130296275

IUPACcarbamimidoyl 4-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\S/C(N)=N/[H])c1ccc(F)cc1
InChIInChI=1S/C8H8FN3S/c9-6-3-1-5(2-4-6)7(10)13-8(11)12/h1-4,10H,(H3,11,12)/b10-7-
InChIKeyJTQJOIBYPUPCIS-YFHOEESVSA-N
MW197.24 g/mol
LogP1.78
Rot. Bonds1

About carbamimidoyl 4-fluorobenzenecarboximidothioate

carbamimidoyl 4-fluorobenzenecarboximidothioate (PubChem CID 130296275) has the molecular formula C8H8FN3S and a molecular weight of 197.24 g/mol. Its IUPAC name is carbamimidoyl 4-fluorobenzenecarboximidothioate.

Molecular Properties

Compound Namecarbamimidoyl 4-fluorobenzenecarboximidothioate
PubChem CID130296275
Molecular FormulaC8H8FN3S
Molecular Weight197.24 g/mol
Exact Mass197.04
IUPAC Namecarbamimidoyl 4-fluorobenzenecarboximidothioate
SMILES[H]/N=C(\S/C(N)=N/[H])c1ccc(F)cc1
InChIInChI=1S/C8H8FN3S/c9-6-3-1-5(2-4-6)7(10)13-8(11)12/h1-4,10H,(H3,11,12)/b10-7-
InChIKeyJTQJOIBYPUPCIS-YFHOEESVSA-N
XLogP1.78
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

[N'-(5-aminopentyl)carbamimidoyl] 4-fluorobenzenecarboximidothioate
CID 89019311
4-fluorobenzenecarboximidamide;hydroiodide
CID 68780775
[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate
CID 137440601
4-fluoro-N'-(4-fluorobenzenecarboximidoyl)benzenecarboximidamide
CID 130271294
(Z)-1-(4-fluorophenyl)-1-imino-2,4-dimethylpent-2-en-3-amine
CID 118554911
3-(4-fluorophenyl)-3-iminoprop-1-en-1-amine
CID 173382294
2,2,2-tris(4-fluorophenyl)ethanimidamide
CID 68675497
N'-amino-4-fluorobenzenecarboximidamide;hydrochloride
CID 68690299
(Z)-1-cyclopropyl-3-(4-fluorophenyl)-3-iminoprop-1-en-1-amine
CID 145448734
4-[(4-fluorophenyl)methoxymethyl]benzenecarboximidamide;hydrochloride
CID 82240742
(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360623
2-(4-fluorobenzenecarboximidoyl)aniline
CID 86616565

Frequently Asked Questions

What is the IUPAC name of carbamimidoyl 4-fluorobenzenecarboximidothioate?
The IUPAC name of carbamimidoyl 4-fluorobenzenecarboximidothioate (CID 130296275) is carbamimidoyl 4-fluorobenzenecarboximidothioate.
What is the SMILES notation for carbamimidoyl 4-fluorobenzenecarboximidothioate?
The canonical SMILES for carbamimidoyl 4-fluorobenzenecarboximidothioate is [H]/N=C(\S/C(N)=N/[H])c1ccc(F)cc1.
What is the InChIKey of carbamimidoyl 4-fluorobenzenecarboximidothioate?
The InChIKey is JTQJOIBYPUPCIS-YFHOEESVSA-N. The full InChI is InChI=1S/C8H8FN3S/c9-6-3-1-5(2-4-6)7(10)13-8(11)12/h1-4,10H,(H3,11,12)/b10-7-.
What are the key properties of carbamimidoyl 4-fluorobenzenecarboximidothioate?
carbamimidoyl 4-fluorobenzenecarboximidothioate has a molecular weight of 197.24 g/mol, XLogP of 1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl 4-fluorobenzenecarboximidothioate is sourced from PubChem (CID 130296275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).