(E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide

C18H24N2O2S — CID 17227391

IUPAC(E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)N2CCCCCC2)cc1
InChIInChI=1S/C18H24N2O2S/c1-2-22-16-10-7-15(8-11-16)9-12-17(21)19-18(23)20-13-5-3-4-6-14-20/h7-12H,2-6,13-14H2,1H3,(H,19,21,23)/b12-9+
InChIKeySVXWYEVAGVMKLV-FMIVXFBMSA-N
MW332.47 g/mol
LogP3.38
Rot. Bonds4

About (E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide

(E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 17227391) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
PubChem CID17227391
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name(E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NC(=S)N2CCCCCC2)cc1
InChIInChI=1S/C18H24N2O2S/c1-2-22-16-10-7-15(8-11-16)9-12-17(21)19-18(23)20-13-5-3-4-6-14-20/h7-12H,2-6,13-14H2,1H3,(H,19,21,23)/b12-9+
InChIKeySVXWYEVAGVMKLV-FMIVXFBMSA-N
XLogP3.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758
3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide
CID 922810
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
(E)-3-(4-ethoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 17227458
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
(E)-N-(cyclopentylcarbamothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227495
(E)-3-(4-ethoxyphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 38691544
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
3-(4-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126784591
N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 927039
(E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 17227449
(E)-3-(4-ethoxyphenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 60549387

Frequently Asked Questions

What is the IUPAC name of (E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide (CID 17227391) is (E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NC(=S)N2CCCCCC2)cc1.
What is the InChIKey of (E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is SVXWYEVAGVMKLV-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-2-22-16-10-7-15(8-11-16)9-12-17(21)19-18(23)20-13-5-3-4-6-14-20/h7-12H,2-6,13-14H2,1H3,(H,19,21,23)/b12-9+.
What are the key properties of (E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide?
(E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 332.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17227391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).