N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide

C17H22N2O2S — CID 927039

IUPACN-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)N1CCCCCC1
InChIInChI=1S/C17H22N2O2S/c1-21-15-9-5-4-8-14(15)10-11-16(20)18-17(22)19-12-6-2-3-7-13-19/h4-5,8-11H,2-3,6-7,12-13H2,1H3,(H,18,20,22)
InChIKeyFADGDRZTPZWUCZ-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.99
Rot. Bonds3

About N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide

N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 927039) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID927039
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)N1CCCCCC1
InChIInChI=1S/C17H22N2O2S/c1-21-15-9-5-4-8-14(15)10-11-16(20)18-17(22)19-12-6-2-3-7-13-19/h4-5,8-11H,2-3,6-7,12-13H2,1H3,(H,18,20,22)
InChIKeyFADGDRZTPZWUCZ-UHFFFAOYSA-N
XLogP2.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.99
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

(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26168074
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 3481190
N'-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]cyclohexanecarbohydrazide
CID 927016
3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2371643
3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 4650029
(E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-ene-1-selone
CID 11119937
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide
CID 6233109
N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
CID 762371

Frequently Asked Questions

What is the IUPAC name of N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide (CID 927039) is N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1C=CC(=O)NC(=S)N1CCCCCC1.
What is the InChIKey of N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is FADGDRZTPZWUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-21-15-9-5-4-8-14(15)10-11-16(20)18-17(22)19-12-6-2-3-7-13-19/h4-5,8-11H,2-3,6-7,12-13H2,1H3,(H,18,20,22).
What are the key properties of N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide?
N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 318.44 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 927039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).