methyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate

C18H22F3N3O2S2 — CID 130348561

IUPACmethyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate
SMILESC/C=C/N=C(\SC)c1nc(C(=O)NCCCCC(=O)C(F)(F)F)c(C2CC2)s1
InChIInChI=1S/C18H22F3N3O2S2/c1-3-9-23-16(27-2)17-24-13(14(28-17)11-7-8-11)15(26)22-10-5-4-6-12(25)18(19,20)21/h3,9,11H,4-8,10H2,1-2H3,(H,22,26)/b9-3+,23-16-
InChIKeyOKAIIEVGNSFDRI-AMWSSQNWSA-N
MW433.52 g/mol
LogP4.70
Rot. Bonds9

About methyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate

methyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate (PubChem CID 130348561) has the molecular formula C18H22F3N3O2S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is methyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate
PubChem CID130348561
Molecular FormulaC18H22F3N3O2S2
Molecular Weight433.52 g/mol
Exact Mass433.11
IUPAC Namemethyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate
SMILESC/C=C/N=C(\SC)c1nc(C(=O)NCCCCC(=O)C(F)(F)F)c(C2CC2)s1
InChIInChI=1S/C18H22F3N3O2S2/c1-3-9-23-16(27-2)17-24-13(14(28-17)11-7-8-11)15(26)22-10-5-4-6-12(25)18(19,20)21/h3,9,11H,4-8,10H2,1-2H3,(H,22,26)/b9-3+,23-16-
InChIKeyOKAIIEVGNSFDRI-AMWSSQNWSA-N
XLogP4.70
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate with MolForge

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Related Compounds

5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 91938063
5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 126582839
5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 126582841
5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 126582843
5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide
CID 126582907
2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide
CID 126546910
5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide
CID 130348559
2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 130348666
5-cyclopropyl-2-(2,3-dihydro-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 144935370
N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide
CID 123383453
5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5,6,7-trimethyl-4,5-dihydrothiepin-2-yl)-1,3-thiazole-4-carboxamide
CID 123626845
2-(ethenylcarbamothioyl)-N,N-dimethyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 143290606

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate?
The IUPAC name of methyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate (CID 130348561) is methyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate.
What is the SMILES notation for methyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate?
The canonical SMILES for methyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate is C/C=C/N=C(\SC)c1nc(C(=O)NCCCCC(=O)C(F)(F)F)c(C2CC2)s1.
What is the InChIKey of methyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate?
The InChIKey is OKAIIEVGNSFDRI-AMWSSQNWSA-N. The full InChI is InChI=1S/C18H22F3N3O2S2/c1-3-9-23-16(27-2)17-24-13(14(28-17)11-7-8-11)15(26)22-10-5-4-6-12(25)18(19,20)21/h3,9,11H,4-8,10H2,1-2H3,(H,22,26)/b9-3+,23-16-.
What are the key properties of methyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate?
methyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate has a molecular weight of 433.52 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate is sourced from PubChem (CID 130348561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).