N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide

C11H12FNS — CID 167467315

IUPACN-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide
SMILESC/C=c1/cccc(F)/c1=C(\C)NC=S
InChIInChI=1S/C11H12FNS/c1-3-9-5-4-6-10(12)11(9)8(2)13-7-14/h3-7H,1-2H3,(H,13,14)/b9-3-,11-8+
InChIKeyIIXHARZORFCWDO-QDFJRPQASA-N
MW209.29 g/mol
LogP1.30
Rot. Bonds2

About N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide

N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide (PubChem CID 167467315) has the molecular formula C11H12FNS and a molecular weight of 209.29 g/mol. Its IUPAC name is N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide.

Molecular Properties

Compound NameN-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide
PubChem CID167467315
Molecular FormulaC11H12FNS
Molecular Weight209.29 g/mol
Exact Mass209.07
IUPAC NameN-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide
SMILESC/C=c1/cccc(F)/c1=C(\C)NC=S
InChIInChI=1S/C11H12FNS/c1-3-9-5-4-6-10(12)11(9)8(2)13-7-14/h3-7H,1-2H3,(H,13,14)/b9-3-,11-8+
InChIKeyIIXHARZORFCWDO-QDFJRPQASA-N
XLogP1.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.30
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
N-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanethioamide
CID 148722094
N-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide
CID 139378396
ethane;N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide
CID 167467314

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide?
The IUPAC name of N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide (CID 167467315) is N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide.
What is the SMILES notation for N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide?
The canonical SMILES for N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide is C/C=c1/cccc(F)/c1=C(\C)NC=S.
What is the InChIKey of N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide?
The InChIKey is IIXHARZORFCWDO-QDFJRPQASA-N. The full InChI is InChI=1S/C11H12FNS/c1-3-9-5-4-6-10(12)11(9)8(2)13-7-14/h3-7H,1-2H3,(H,13,14)/b9-3-,11-8+.
What are the key properties of N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide?
N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide has a molecular weight of 209.29 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide is sourced from PubChem (CID 167467315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).