(3-fluorophenyl)methyl N'-benzylcarbamimidothioate

C15H15FN2S — CID 8776106

IUPAC(3-fluorophenyl)methyl N'-benzylcarbamimidothioate
SMILESN/C(=N\Cc1ccccc1)SCc1cccc(F)c1
InChIInChI=1S/C15H15FN2S/c16-14-8-4-7-13(9-14)11-19-15(17)18-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H2,17,18)
InChIKeyVNGSNKXVPVJAQO-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.57
Rot. Bonds4

About (3-fluorophenyl)methyl N'-benzylcarbamimidothioate

(3-fluorophenyl)methyl N'-benzylcarbamimidothioate (PubChem CID 8776106) has the molecular formula C15H15FN2S and a molecular weight of 274.36 g/mol. Its IUPAC name is (3-fluorophenyl)methyl N'-benzylcarbamimidothioate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl N'-benzylcarbamimidothioate
PubChem CID8776106
Molecular FormulaC15H15FN2S
Molecular Weight274.36 g/mol
Exact Mass274.09
IUPAC Name(3-fluorophenyl)methyl N'-benzylcarbamimidothioate
SMILESN/C(=N\Cc1ccccc1)SCc1cccc(F)c1
InChIInChI=1S/C15H15FN2S/c16-14-8-4-7-13(9-14)11-19-15(17)18-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H2,17,18)
InChIKeyVNGSNKXVPVJAQO-UHFFFAOYSA-N
XLogP3.57
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
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

N-(4-fluorobenzyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2997276
4-Fluorobenzylguanidine
CID 2544654
CID 450549
CID 450549
benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate
CID 3727516
Guanidine, (o-fluorobenzyl)-
CID 12805
N-benzyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2446693
m-(18F)-Fluorobenzylguanidine
CID 450547
(4s)-4-(2,4-Difluorophenyl)-4-Methyl-5,6-Dihydro-4h-1,3-Thiazin-2-Amine
CID 90657111
benzyl N'-cyano-N-(4-fluorophenyl)carbamimidothioate
CID 5108539
4-Phenyl-thiazolidin-(2E)-ylideneamine
CID 13196077
1-(3-Fluorobenzyl)guanidine
CID 14963573
(4S)-4-methyl-4-phenyl-5,6-dihydro-1,3-thiazin-2-amine
CID 59374749

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl N'-benzylcarbamimidothioate?
The IUPAC name of (3-fluorophenyl)methyl N'-benzylcarbamimidothioate (CID 8776106) is (3-fluorophenyl)methyl N'-benzylcarbamimidothioate.
What is the SMILES notation for (3-fluorophenyl)methyl N'-benzylcarbamimidothioate?
The canonical SMILES for (3-fluorophenyl)methyl N'-benzylcarbamimidothioate is N/C(=N\Cc1ccccc1)SCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl N'-benzylcarbamimidothioate?
The InChIKey is VNGSNKXVPVJAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2S/c16-14-8-4-7-13(9-14)11-19-15(17)18-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H2,17,18).
What are the key properties of (3-fluorophenyl)methyl N'-benzylcarbamimidothioate?
(3-fluorophenyl)methyl N'-benzylcarbamimidothioate has a molecular weight of 274.36 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl N'-benzylcarbamimidothioate is sourced from PubChem (CID 8776106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).