(E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide

C14H15F2NOS — CID 130425057

IUPAC(E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide
SMILESC=C(/C=C(\C)S)C(=O)N(C)c1cc(C)c(F)c(F)c1
InChIInChI=1S/C14H15F2NOS/c1-8-6-11(7-12(15)13(8)16)17(4)14(18)9(2)5-10(3)19/h5-7,19H,2H2,1,3-4H3/b10-5+
InChIKeyITIDLSZMQGJCNC-BJMVGYQFSA-N
MW283.34 g/mol
LogP3.63
Rot. Bonds3

About (E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide

(E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide (PubChem CID 130425057) has the molecular formula C14H15F2NOS and a molecular weight of 283.34 g/mol. Its IUPAC name is (E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide.

Molecular Properties

Compound Name(E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide
PubChem CID130425057
Molecular FormulaC14H15F2NOS
Molecular Weight283.34 g/mol
Exact Mass283.08
IUPAC Name(E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide
SMILESC=C(/C=C(\C)S)C(=O)N(C)c1cc(C)c(F)c(F)c1
InChIInChI=1S/C14H15F2NOS/c1-8-6-11(7-12(15)13(8)16)17(4)14(18)9(2)5-10(3)19/h5-7,19H,2H2,1,3-4H3/b10-5+
InChIKeyITIDLSZMQGJCNC-BJMVGYQFSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide?
The IUPAC name of (E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide (CID 130425057) is (E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide.
What is the SMILES notation for (E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide?
The canonical SMILES for (E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide is C=C(/C=C(\C)S)C(=O)N(C)c1cc(C)c(F)c(F)c1.
What is the InChIKey of (E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide?
The InChIKey is ITIDLSZMQGJCNC-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H15F2NOS/c1-8-6-11(7-12(15)13(8)16)17(4)14(18)9(2)5-10(3)19/h5-7,19H,2H2,1,3-4H3/b10-5+.
What are the key properties of (E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide?
(E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide has a molecular weight of 283.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,4-difluoro-5-methylphenyl)-N-methyl-2-methylidene-4-sulfanylpent-3-enamide is sourced from PubChem (CID 130425057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).