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

C27H44N2O2S — CID 6276241

IUPAC(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCCCCCCCCCCCCCCCCNC(=S)NC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C27H44N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-27(32)29-26(30)22-19-24-17-20-25(31-2)21-18-24/h17-22H,3-16,23H2,1-2H3,(H2,28,29,30,32)/b22-19+
InChIKeyCQBQCSLEAIOHDH-ZBJSNUHESA-N
MW460.73 g/mol
LogP7.18
Rot. Bonds18

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

(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6276241) has the molecular formula C27H44N2O2S and a molecular weight of 460.73 g/mol. Its IUPAC name is (E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID6276241
Molecular FormulaC27H44N2O2S
Molecular Weight460.73 g/mol
Exact Mass460.31
IUPAC Name(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCCCCCCCCCCCCCCCCNC(=S)NC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C27H44N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-27(32)29-26(30)22-19-24-17-20-25(31-2)21-18-24/h17-22H,3-16,23H2,1-2H3,(H2,28,29,30,32)/b22-19+
InChIKeyCQBQCSLEAIOHDH-ZBJSNUHESA-N
XLogP7.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.73
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide
CID 17227320
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
(E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 6106605
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-(4-ethoxyphenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 17227449
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
N-butyl-3-(furan-2-yl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]prop-2-enamide
CID 2929014
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517
(E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276098

Frequently Asked Questions

What is the IUPAC name of (E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide (CID 6276241) is (E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide is CCCCCCCCCCCCCCCCNC(=S)NC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of (E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is CQBQCSLEAIOHDH-ZBJSNUHESA-N. The full InChI is InChI=1S/C27H44N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-27(32)29-26(30)22-19-24-17-20-25(31-2)21-18-24/h17-22H,3-16,23H2,1-2H3,(H2,28,29,30,32)/b22-19+.
What are the key properties of (E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 460.73 g/mol, XLogP of 7.18, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6276241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).