[5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid

C11H8FNOS2 — CID 175824578

IUPAC[5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid
SMILESO=C(S)Nc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C11H8FNOS2/c12-8-3-1-7(2-4-8)9-5-6-10(16-9)13-11(14)15/h1-6H,(H2,13,14,15)
InChIKeyLBGDEQSVCWLAJX-UHFFFAOYSA-N
MW253.32 g/mol
LogP4.02
Rot. Bonds2

About [5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid

[5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid (PubChem CID 175824578) has the molecular formula C11H8FNOS2 and a molecular weight of 253.32 g/mol. Its IUPAC name is [5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid.

Molecular Properties

Compound Name[5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid
PubChem CID175824578
Molecular FormulaC11H8FNOS2
Molecular Weight253.32 g/mol
Exact Mass253.00
IUPAC Name[5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid
SMILESO=C(S)Nc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C11H8FNOS2/c12-8-3-1-7(2-4-8)9-5-6-10(16-9)13-11(14)15/h1-6H,(H2,13,14,15)
InChIKeyLBGDEQSVCWLAJX-UHFFFAOYSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid?
The IUPAC name of [5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid (CID 175824578) is [5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid.
What is the SMILES notation for [5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid?
The canonical SMILES for [5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid is O=C(S)Nc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of [5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid?
The InChIKey is LBGDEQSVCWLAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNOS2/c12-8-3-1-7(2-4-8)9-5-6-10(16-9)13-11(14)15/h1-6H,(H2,13,14,15).
What are the key properties of [5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid?
[5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid has a molecular weight of 253.32 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)thiophen-2-yl]carbamothioic S-acid is sourced from PubChem (CID 175824578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).