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

C13H18FNS — CID 167467314

IUPACethane;N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide
SMILESC/C=c1/cccc(F)/c1=C(\C)NC=S.CC
InChIInChI=1S/C11H12FNS.C2H6/c1-3-9-5-4-6-10(12)11(9)8(2)13-7-14;1-2/h3-7H,1-2H3,(H,13,14);1-2H3/b9-3-,11-8+;
InChIKeyBJOFMRXDHAJGOH-FKTMDXMNSA-N
MW239.36 g/mol
LogP2.33
Rot. Bonds2

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

ethane;N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide (PubChem CID 167467314) has the molecular formula C13H18FNS and a molecular weight of 239.36 g/mol. Its IUPAC name is ethane;N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide.

Molecular Properties

Compound Nameethane;N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide
PubChem CID167467314
Molecular FormulaC13H18FNS
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC Nameethane;N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide
SMILESC/C=c1/cccc(F)/c1=C(\C)NC=S.CC
InChIInChI=1S/C11H12FNS.C2H6/c1-3-9-5-4-6-10(12)11(9)8(2)13-7-14;1-2/h3-7H,1-2H3,(H,13,14);1-2H3/b9-3-,11-8+;
InChIKeyBJOFMRXDHAJGOH-FKTMDXMNSA-N
XLogP2.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.33
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-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide
CID 167467315
N-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide
CID 139378396
[[(2E,4E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol
CID 156423106
[[(2E,5Z)-4-ethylidene-3-methylhepta-2,5-dien-2-yl]amino]methanethiol
CID 174089339

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide?
The IUPAC name of ethane;N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide (CID 167467314) is ethane;N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide.
What is the SMILES notation for ethane;N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide?
The InChIKey is BJOFMRXDHAJGOH-FKTMDXMNSA-N. The full InChI is InChI=1S/C11H12FNS.C2H6/c1-3-9-5-4-6-10(12)11(9)8(2)13-7-14;1-2/h3-7H,1-2H3,(H,13,14);1-2H3/b9-3-,11-8+;.
What are the key properties of ethane;N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide?
ethane;N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide has a molecular weight of 239.36 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1E)-1-[(6Z)-6-ethylidene-2-fluorocyclohexa-2,4-dien-1-ylidene]ethyl]methanethioamide is sourced from PubChem (CID 167467314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).