1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate

C12H14FNS — CID 90964110

IUPAC1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate
SMILESCC=C(S/C(C)=N/C)c1ccc(F)cc1
InChIInChI=1S/C12H14FNS/c1-4-12(15-9(2)14-3)10-5-7-11(13)8-6-10/h4-8H,1-3H3/b12-4?,14-9+
InChIKeyBBXAIWPBCVIUNU-FCHKPBPVSA-N
MW223.32 g/mol
LogP3.97
Rot. Bonds2

About 1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate

1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate (PubChem CID 90964110) has the molecular formula C12H14FNS and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate.

Molecular Properties

Compound Name1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate
PubChem CID90964110
Molecular FormulaC12H14FNS
Molecular Weight223.32 g/mol
Exact Mass223.08
IUPAC Name1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate
SMILESCC=C(S/C(C)=N/C)c1ccc(F)cc1
InChIInChI=1S/C12H14FNS/c1-4-12(15-9(2)14-3)10-5-7-11(13)8-6-10/h4-8H,1-3H3/b12-4?,14-9+
InChIKeyBBXAIWPBCVIUNU-FCHKPBPVSA-N
XLogP3.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Thiazole, 4,5-dihydro-2-phenyl-
CID 200788
5-Methyl-2-phenyl-4,5-dihydro-1,3-thiazole
CID 211414
Thiazole, 4,5-dihydro-2-(4-fluorophenyl)-
CID 3024538
Thiazole, 4,5-dihydro-4,4-dimethyl-2-(phenylmethyl)-
CID 3040932
4H-1,3-Thiazine, 5,6-dihydro-4,4-dimethyl-2-(2-phenylethenyl)-
CID 6078562
Thiazolium, 2-(4-fluorophenyl)-4,5-dihydro-3-methyl-, iodide
CID 13425513
Benzenecarboximidothioic acid, N-methyl-, methyl ester
CID 521011
2-Phenyl-5,6-dihydro-4h-1,3-thiazine
CID 241006
2-[2-(4-Fluorophenyl)ethyl]-4,5-dihydro-1,3-thiazole
CID 101184938
Methyl((methylsulfanyl)(phenyl)methylidene)amine hydroiodide
CID 12382360
N-methyl-1-methylsulfanyl-1-phenylmethanimine oxide
CID 5466975
1-(Azaethylidene)-3-methylthio-2-phenylcyclobut-2-ene
CID 4164467

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate?
The IUPAC name of 1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate (CID 90964110) is 1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate.
What is the SMILES notation for 1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate?
The canonical SMILES for 1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate is CC=C(S/C(C)=N/C)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate?
The InChIKey is BBXAIWPBCVIUNU-FCHKPBPVSA-N. The full InChI is InChI=1S/C12H14FNS/c1-4-12(15-9(2)14-3)10-5-7-11(13)8-6-10/h4-8H,1-3H3/b12-4?,14-9+.
What are the key properties of 1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate?
1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate has a molecular weight of 223.32 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)prop-1-enyl N-methylethanimidothioate is sourced from PubChem (CID 90964110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).