ethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate

C20H23F3N2OS2 — CID 143009626

IUPACethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate
SMILESCC.CSC(=S)NC(=O)/C=C/c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C18H17F3N2OS2.C2H6/c1-11-9-13(7-8-16(24)22-17(25)26-3)12(2)23(11)15-6-4-5-14(10-15)18(19,20)21;1-2/h4-10H,1-3H3,(H,22,24,25);1-2H3/b8-7+;
InChIKeyPIEFRWXAEMFDLS-USRGLUTNSA-N
MW428.55 g/mol
LogP5.92
Rot. Bonds3

About ethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate

ethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate (PubChem CID 143009626) has the molecular formula C20H23F3N2OS2 and a molecular weight of 428.55 g/mol. Its IUPAC name is ethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate.

Molecular Properties

Compound Nameethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate
PubChem CID143009626
Molecular FormulaC20H23F3N2OS2
Molecular Weight428.55 g/mol
Exact Mass428.12
IUPAC Nameethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate
SMILESCC.CSC(=S)NC(=O)/C=C/c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C18H17F3N2OS2.C2H6/c1-11-9-13(7-8-16(24)22-17(25)26-3)12(2)23(11)15-6-4-5-14(10-15)18(19,20)21;1-2/h4-10H,1-3H3,(H,22,24,25);1-2H3/b8-7+;
InChIKeyPIEFRWXAEMFDLS-USRGLUTNSA-N
XLogP5.92
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
CID 58636933
(Z)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoic acid
CID 2421126
5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 2322010
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126066930
2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 133170939
5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4291838
(E)-N-(2,6-diethylphenyl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 18266697
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857442
ethyl 3-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 169481332
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827407
(E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 7912293
N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169906

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate?
The IUPAC name of ethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate (CID 143009626) is ethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate.
What is the SMILES notation for ethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate?
The canonical SMILES for ethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate is CC.CSC(=S)NC(=O)/C=C/c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of ethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate?
The InChIKey is PIEFRWXAEMFDLS-USRGLUTNSA-N. The full InChI is InChI=1S/C18H17F3N2OS2.C2H6/c1-11-9-13(7-8-16(24)22-17(25)26-3)12(2)23(11)15-6-4-5-14(10-15)18(19,20)21;1-2/h4-10H,1-3H3,(H,22,24,25);1-2H3/b8-7+;.
What are the key properties of ethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate?
ethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate has a molecular weight of 428.55 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate is sourced from PubChem (CID 143009626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).