(E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide

C18H26N2O2S — CID 6106605

IUPAC(E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCCCCCCCNC(=S)NC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C18H26N2O2S/c1-3-4-5-6-9-14-19-18(23)20-17(21)13-12-15-10-7-8-11-16(15)22-2/h7-8,10-13H,3-6,9,14H2,1-2H3,(H2,19,20,21,23)/b13-12+
InChIKeyYKDGGYWQLPWECH-OUKQBFOZSA-N
MW334.48 g/mol
LogP3.67
Rot. Bonds9

About (E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 6106605) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is (E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID6106605
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC Name(E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCCCCCCCNC(=S)NC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C18H26N2O2S/c1-3-4-5-6-9-14-19-18(23)20-17(21)13-12-15-10-7-8-11-16(15)22-2/h7-8,10-13H,3-6,9,14H2,1-2H3,(H2,19,20,21,23)/b13-12+
InChIKeyYKDGGYWQLPWECH-OUKQBFOZSA-N
XLogP3.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.67
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

N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378
3-(2-methoxyphenyl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide
CID 3554271
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide
CID 6233109
(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276241
N-butyl-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17195121
1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 5100536
4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17205311
(Z)-1-(2-methoxyphenyl)non-1-en-3-one
CID 92528941
(E)-1-(2-methoxyphenyl)hept-1-en-3-one
CID 132991130
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 927027

Frequently Asked Questions

What is the IUPAC name of (E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide (CID 6106605) is (E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide is CCCCCCCNC(=S)NC(=O)/C=C/c1ccccc1OC.
What is the InChIKey of (E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is YKDGGYWQLPWECH-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-3-4-5-6-9-14-19-18(23)20-17(21)13-12-15-10-7-8-11-16(15)22-2/h7-8,10-13H,3-6,9,14H2,1-2H3,(H2,19,20,21,23)/b13-12+.
What are the key properties of (E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 334.48 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6106605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).