N-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide

C7H8FNS — CID 143003089

IUPACN-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide
SMILESFC1=CCC(NC=S)C=C1
InChIInChI=1S/C7H8FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-3,5,7H,4H2,(H,9,10)
InChIKeyVHBKQZWGWGZREP-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.72
Rot. Bonds2

About N-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide

N-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide (PubChem CID 143003089) has the molecular formula C7H8FNS and a molecular weight of 157.21 g/mol. Its IUPAC name is N-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide.

Molecular Properties

Compound NameN-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide
PubChem CID143003089
Molecular FormulaC7H8FNS
Molecular Weight157.21 g/mol
Exact Mass157.04
IUPAC NameN-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide
SMILESFC1=CCC(NC=S)C=C1
InChIInChI=1S/C7H8FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-3,5,7H,4H2,(H,9,10)
InChIKeyVHBKQZWGWGZREP-UHFFFAOYSA-N
XLogP1.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]methanethioamide
CID 142153689
4-fluoro-N-methylcyclohexa-2,4-dien-1-amine
CID 144364732
(1-Deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid
CID 175714277

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide?
The IUPAC name of N-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide (CID 143003089) is N-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide.
What is the SMILES notation for N-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide?
The canonical SMILES for N-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide is FC1=CCC(NC=S)C=C1.
What is the InChIKey of N-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide?
The InChIKey is VHBKQZWGWGZREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-3,5,7H,4H2,(H,9,10).
What are the key properties of N-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide?
N-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide has a molecular weight of 157.21 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorocyclohexa-2,4-dien-1-yl)methanethioamide is sourced from PubChem (CID 143003089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).