3-fluoro-N-phenylbenzenecarbothioamide

C13H10FNS — CID 3941871

IUPAC3-fluoro-N-phenylbenzenecarbothioamide
SMILESFc1cccc(C(=S)Nc2ccccc2)c1
InChIInChI=1S/C13H10FNS/c14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h1-9H,(H,15,16)
InChIKeyZYPOOKXSNLBUIA-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.61
Rot. Bonds2

About 3-fluoro-N-phenylbenzenecarbothioamide

3-fluoro-N-phenylbenzenecarbothioamide (PubChem CID 3941871) has the molecular formula C13H10FNS and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-fluoro-N-phenylbenzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-N-phenylbenzenecarbothioamide
PubChem CID3941871
Molecular FormulaC13H10FNS
Molecular Weight231.30 g/mol
Exact Mass231.05
IUPAC Name3-fluoro-N-phenylbenzenecarbothioamide
SMILESFc1cccc(C(=S)Nc2ccccc2)c1
InChIInChI=1S/C13H10FNS/c14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h1-9H,(H,15,16)
InChIKeyZYPOOKXSNLBUIA-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-phenylbenzenecarbothioamide?
The IUPAC name of 3-fluoro-N-phenylbenzenecarbothioamide (CID 3941871) is 3-fluoro-N-phenylbenzenecarbothioamide.
What is the SMILES notation for 3-fluoro-N-phenylbenzenecarbothioamide?
The canonical SMILES for 3-fluoro-N-phenylbenzenecarbothioamide is Fc1cccc(C(=S)Nc2ccccc2)c1.
What is the InChIKey of 3-fluoro-N-phenylbenzenecarbothioamide?
The InChIKey is ZYPOOKXSNLBUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNS/c14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h1-9H,(H,15,16).
What are the key properties of 3-fluoro-N-phenylbenzenecarbothioamide?
3-fluoro-N-phenylbenzenecarbothioamide has a molecular weight of 231.30 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-phenylbenzenecarbothioamide is sourced from PubChem (CID 3941871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).