N-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide

C19H28N2S — CID 167084805

IUPACN-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide
SMILESC=C(C)c1cc(S/C(C)=C/N/C(CC)=N/C)c(C)cc1CC
InChIInChI=1S/C19H28N2S/c1-8-16-10-14(5)18(11-17(16)13(3)4)22-15(6)12-21-19(9-2)20-7/h10-12H,3,8-9H2,1-2,4-7H3,(H,20,21)/b15-12+
InChIKeyNCHWKTSYKXFBSY-NTCAYCPXSA-N
MW316.51 g/mol
LogP5.57
Rot. Bonds6

About N-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide

N-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide (PubChem CID 167084805) has the molecular formula C19H28N2S and a molecular weight of 316.51 g/mol. Its IUPAC name is N-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide.

Molecular Properties

Compound NameN-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide
PubChem CID167084805
Molecular FormulaC19H28N2S
Molecular Weight316.51 g/mol
Exact Mass316.20
IUPAC NameN-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide
SMILESC=C(C)c1cc(S/C(C)=C/N/C(CC)=N/C)c(C)cc1CC
InChIInChI=1S/C19H28N2S/c1-8-16-10-14(5)18(11-17(16)13(3)4)22-15(6)12-21-19(9-2)20-7/h10-12H,3,8-9H2,1-2,4-7H3,(H,20,21)/b15-12+
InChIKeyNCHWKTSYKXFBSY-NTCAYCPXSA-N
XLogP5.57
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.51
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide?
The IUPAC name of N-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide (CID 167084805) is N-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide.
What is the SMILES notation for N-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide?
The canonical SMILES for N-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide is C=C(C)c1cc(S/C(C)=C/N/C(CC)=N/C)c(C)cc1CC.
What is the InChIKey of N-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide?
The InChIKey is NCHWKTSYKXFBSY-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H28N2S/c1-8-16-10-14(5)18(11-17(16)13(3)4)22-15(6)12-21-19(9-2)20-7/h10-12H,3,8-9H2,1-2,4-7H3,(H,20,21)/b15-12+.
What are the key properties of N-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide?
N-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide has a molecular weight of 316.51 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(4-ethyl-2-methyl-5-prop-1-en-2-ylphenyl)sulfanylprop-1-enyl]-N'-methylpropanimidamide is sourced from PubChem (CID 167084805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).