S-(4-fluorophenyl) N-benzylcarbamothioate

C14H12FNOS — CID 118526388

IUPACS-(4-fluorophenyl) N-benzylcarbamothioate
SMILESO=C(NCc1ccccc1)Sc1ccc(F)cc1
InChIInChI=1S/C14H12FNOS/c15-12-6-8-13(9-7-12)18-14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)
InChIKeyRGHVQEDGKFUUMB-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.83
Rot. Bonds3

About S-(4-fluorophenyl) N-benzylcarbamothioate

S-(4-fluorophenyl) N-benzylcarbamothioate (PubChem CID 118526388) has the molecular formula C14H12FNOS and a molecular weight of 261.32 g/mol. Its IUPAC name is S-(4-fluorophenyl) N-benzylcarbamothioate.

Molecular Properties

Compound NameS-(4-fluorophenyl) N-benzylcarbamothioate
PubChem CID118526388
Molecular FormulaC14H12FNOS
Molecular Weight261.32 g/mol
Exact Mass261.06
IUPAC NameS-(4-fluorophenyl) N-benzylcarbamothioate
SMILESO=C(NCc1ccccc1)Sc1ccc(F)cc1
InChIInChI=1S/C14H12FNOS/c15-12-6-8-13(9-7-12)18-14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)
InChIKeyRGHVQEDGKFUUMB-UHFFFAOYSA-N
XLogP3.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(phenylthio)acetamide
CID 846429
N-(4-fluorobenzyl)-2-[(4-methylphenyl)thio]propanamide
CID 2977027
N-(4-fluorobenzyl)-2-[(4-fluorobenzyl)thio]acetamide
CID 5045192
N-[(4-fluorophenyl)methyl]-2-phenylsulfanylacetamide
CID 894919
N-benzyl-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2579184
N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 1244968
N-benzyl-2-[(3-fluorobenzyl)thio]acetamide
CID 3379551
N-benzyl-2-[(2-fluorobenzyl)thio]acetamide
CID 4281207
N-(4-fluorobenzyl)-2-[(2-fluorobenzyl)thio]acetamide
CID 4604458
N-benzyl-2-(4-fluorophenyl)sulfonylacetamide
CID 7254487
Carbamothioic acid, (phenylmethyl)-, S-ethyl ester
CID 2817511
(E)-N-[(4-fluorophenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 2060421

Frequently Asked Questions

What is the IUPAC name of S-(4-fluorophenyl) N-benzylcarbamothioate?
The IUPAC name of S-(4-fluorophenyl) N-benzylcarbamothioate (CID 118526388) is S-(4-fluorophenyl) N-benzylcarbamothioate.
What is the SMILES notation for S-(4-fluorophenyl) N-benzylcarbamothioate?
The canonical SMILES for S-(4-fluorophenyl) N-benzylcarbamothioate is O=C(NCc1ccccc1)Sc1ccc(F)cc1.
What is the InChIKey of S-(4-fluorophenyl) N-benzylcarbamothioate?
The InChIKey is RGHVQEDGKFUUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNOS/c15-12-6-8-13(9-7-12)18-14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17).
What are the key properties of S-(4-fluorophenyl) N-benzylcarbamothioate?
S-(4-fluorophenyl) N-benzylcarbamothioate has a molecular weight of 261.32 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-fluorophenyl) N-benzylcarbamothioate is sourced from PubChem (CID 118526388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).