N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide

C9H12FNS — CID 142116799

IUPACN-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide
SMILESCC(=S)NCC1=CC=C(F)CC1
InChIInChI=1S/C9H12FNS/c1-7(12)11-6-8-2-4-9(10)5-3-8/h2,4H,3,5-6H2,1H3,(H,11,12)
InChIKeyJFQIOHKTMUUDMO-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.50
Rot. Bonds2

About N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide

N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide (PubChem CID 142116799) has the molecular formula C9H12FNS and a molecular weight of 185.27 g/mol. Its IUPAC name is N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide.

Molecular Properties

Compound NameN-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide
PubChem CID142116799
Molecular FormulaC9H12FNS
Molecular Weight185.27 g/mol
Exact Mass185.07
IUPAC NameN-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide
SMILESCC(=S)NCC1=CC=C(F)CC1
InChIInChI=1S/C9H12FNS/c1-7(12)11-6-8-2-4-9(10)5-3-8/h2,4H,3,5-6H2,1H3,(H,11,12)
InChIKeyJFQIOHKTMUUDMO-UHFFFAOYSA-N
XLogP2.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.50
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 N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide?
The IUPAC name of N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide (CID 142116799) is N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide.
What is the SMILES notation for N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide?
The canonical SMILES for N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide is CC(=S)NCC1=CC=C(F)CC1.
What is the InChIKey of N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide?
The InChIKey is JFQIOHKTMUUDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNS/c1-7(12)11-6-8-2-4-9(10)5-3-8/h2,4H,3,5-6H2,1H3,(H,11,12).
What are the key properties of N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide?
N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide has a molecular weight of 185.27 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanethioamide is sourced from PubChem (CID 142116799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).