(E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide

C15H20N2O2S — CID 6276098

IUPAC(E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCCN(CC)C(=S)NC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C15H20N2O2S/c1-4-17(5-2)15(20)16-14(18)11-8-12-6-9-13(19-3)10-7-12/h6-11H,4-5H2,1-3H3,(H,16,18,20)/b11-8+
InChIKeyDSSAQCBXPPILQQ-DHZHZOJOSA-N
MW292.40 g/mol
LogP2.45
Rot. Bonds5

About (E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6276098) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is (E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID6276098
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name(E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCCN(CC)C(=S)NC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C15H20N2O2S/c1-4-17(5-2)15(20)16-14(18)11-8-12-6-9-13(19-3)10-7-12/h6-11H,4-5H2,1-3H3,(H,16,18,20)/b11-8+
InChIKeyDSSAQCBXPPILQQ-DHZHZOJOSA-N
XLogP2.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.45
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-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
1-(diethylcarbamothioyl)-3-(4-methoxyphenyl)urea
CID 3763474
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 54790638
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
3-[ethyl-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 61008451
1,1-diethyl-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907733
(E)-3-(4-chlorophenyl)-N-(dipropylcarbamothioyl)prop-2-enamide
CID 17195712
3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758
(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276241
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide
CID 17196495
(E)-3-(4-methoxyphenyl)-N-(2-methylbutyl)prop-2-enamide
CID 53243304

Frequently Asked Questions

What is the IUPAC name of (E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide (CID 6276098) is (E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide is CCN(CC)C(=S)NC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of (E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is DSSAQCBXPPILQQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-4-17(5-2)15(20)16-14(18)11-8-12-6-9-13(19-3)10-7-12/h6-11H,4-5H2,1-3H3,(H,16,18,20)/b11-8+.
What are the key properties of (E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 292.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6276098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).