2-(3-fluorophenyl)ethylcarbamothioic S-acid

C9H10FNOS — CID 115170336

IUPAC2-(3-fluorophenyl)ethylcarbamothioic S-acid
SMILESO=C(S)NCCc1cccc(F)c1
InChIInChI=1S/C9H10FNOS/c10-8-3-1-2-7(6-8)4-5-11-9(12)13/h1-3,6H,4-5H2,(H2,11,12,13)
InChIKeyHQCWZQRDRRNCRV-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.01
Rot. Bonds3

About 2-(3-fluorophenyl)ethylcarbamothioic S-acid

2-(3-fluorophenyl)ethylcarbamothioic S-acid (PubChem CID 115170336) has the molecular formula C9H10FNOS and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(3-fluorophenyl)ethylcarbamothioic S-acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)ethylcarbamothioic S-acid
PubChem CID115170336
Molecular FormulaC9H10FNOS
Molecular Weight199.25 g/mol
Exact Mass199.05
IUPAC Name2-(3-fluorophenyl)ethylcarbamothioic S-acid
SMILESO=C(S)NCCc1cccc(F)c1
InChIInChI=1S/C9H10FNOS/c10-8-3-1-2-7(6-8)4-5-11-9(12)13/h1-3,6H,4-5H2,(H2,11,12,13)
InChIKeyHQCWZQRDRRNCRV-UHFFFAOYSA-N
XLogP2.01
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-fluorophenyl)ethyl]-2-hydrazinyl-2-oxoacetamide
CID 43566530
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 61145838
N-[2-(3-fluorophenyl)ethyl]-2-(methylamino)acetamide
CID 43566280
2-phenylethylcarbamothioic S-acid
CID 11116669
N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide
CID 127125179
N-[2-(3-fluorophenyl)ethyl]-2-isocyanoacetamide
CID 108814904
4-amino-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 43565816
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-2-phenylacetamide
CID 41365353
2-amino-N-[2-(3-fluorophenyl)ethyl]-3-methylbutanamide
CID 43566282
4-chloro-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 9051887
N-[2-(3-fluorophenyl)ethyl]-2,3-dihydroindole-1-carboxamide
CID 108901276
1-[(3-fluorophenyl)methyl]-3-(2-phenylethyl)urea
CID 47172429

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)ethylcarbamothioic S-acid?
The IUPAC name of 2-(3-fluorophenyl)ethylcarbamothioic S-acid (CID 115170336) is 2-(3-fluorophenyl)ethylcarbamothioic S-acid.
What is the SMILES notation for 2-(3-fluorophenyl)ethylcarbamothioic S-acid?
The canonical SMILES for 2-(3-fluorophenyl)ethylcarbamothioic S-acid is O=C(S)NCCc1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)ethylcarbamothioic S-acid?
The InChIKey is HQCWZQRDRRNCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNOS/c10-8-3-1-2-7(6-8)4-5-11-9(12)13/h1-3,6H,4-5H2,(H2,11,12,13).
What are the key properties of 2-(3-fluorophenyl)ethylcarbamothioic S-acid?
2-(3-fluorophenyl)ethylcarbamothioic S-acid has a molecular weight of 199.25 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)ethylcarbamothioic S-acid is sourced from PubChem (CID 115170336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).