2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide

C17H21N3S — CID 167488887

IUPAC2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide
SMILESCC(C/N=C(\N)CNc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H21N3S/c1-14(21-16-10-6-3-7-11-16)12-20-17(18)13-19-15-8-4-2-5-9-15/h2-11,14,19H,12-13H2,1H3,(H2,18,20)
InChIKeyHJMDKXRTJPBJCT-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.64
Rot. Bonds7

About 2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide

2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide (PubChem CID 167488887) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide.

Molecular Properties

Compound Name2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide
PubChem CID167488887
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide
SMILESCC(C/N=C(\N)CNc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H21N3S/c1-14(21-16-10-6-3-7-11-16)12-20-17(18)13-19-15-8-4-2-5-9-15/h2-11,14,19H,12-13H2,1H3,(H2,18,20)
InChIKeyHJMDKXRTJPBJCT-UHFFFAOYSA-N
XLogP3.64
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-2-(2-phenylsulfanylpropyl)guanidine
CID 111676760
1-(2-methoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine
CID 111820248
1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496122
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 119148332
N-[2-(4-methoxyphenyl)sulfanylpropyl]aniline
CID 55092272
2-methyl-1-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111465730
1-(2,5-dimethoxyphenyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111820249
4-(2-phenylsulfanylpropylamino)benzonitrile
CID 133324626
1-ethyl-2-(2-phenylsulfanylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111676697
1-cyclopropyl-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111495561
N'-(2-phenylsulfanylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119148330
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide?
The IUPAC name of 2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide (CID 167488887) is 2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide.
What is the SMILES notation for 2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide?
The canonical SMILES for 2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide is CC(C/N=C(\N)CNc1ccccc1)Sc1ccccc1.
What is the InChIKey of 2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide?
The InChIKey is HJMDKXRTJPBJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-14(21-16-10-6-3-7-11-16)12-20-17(18)13-19-15-8-4-2-5-9-15/h2-11,14,19H,12-13H2,1H3,(H2,18,20).
What are the key properties of 2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide?
2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide has a molecular weight of 299.44 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N'-(2-phenylsulfanylpropyl)ethanimidamide is sourced from PubChem (CID 167488887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).