2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline

C20H20N4S — CID 165409604

IUPAC2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline
SMILES[H]/N=C(\C)c1ccc(-c2ccc(SNCc3ccncc3)cc2)cc1N
InChIInChI=1S/C20H20N4S/c1-14(21)19-7-4-17(12-20(19)22)16-2-5-18(6-3-16)25-24-13-15-8-10-23-11-9-15/h2-12,21,24H,13,22H2,1H3/b21-14+
InChIKeyWWBSPAFXDMAYAW-KGENOOAVSA-N
MW348.48 g/mol
LogP4.52
Rot. Bonds6

About 2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline

2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline (PubChem CID 165409604) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline.

Molecular Properties

Compound Name2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline
PubChem CID165409604
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC Name2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline
SMILES[H]/N=C(\C)c1ccc(-c2ccc(SNCc3ccncc3)cc2)cc1N
InChIInChI=1S/C20H20N4S/c1-14(21)19-7-4-17(12-20(19)22)16-2-5-18(6-3-16)25-24-13-15-8-10-23-11-9-15/h2-12,21,24H,13,22H2,1H3/b21-14+
InChIKeyWWBSPAFXDMAYAW-KGENOOAVSA-N
XLogP4.52
TPSA74.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-4-yl-N-(4-pyridin-3-ylphenyl)sulfanylmethanamine
CID 165409512
N-[4-(1H-indol-6-yl)phenyl]sulfanyl-1-pyridin-4-ylmethanamine
CID 165409524
N-[2-methyl-4-(pyridin-4-ylmethylamino)sulfanylphenyl]acetamide
CID 163508835
N-(3-methylphenyl)sulfanyl-1-(3-pyridin-4-ylphenyl)methanamine
CID 145434017
methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate
CID 135231270
2-chloro-5-ethanimidoylpyridin-4-amine
CID 144767803
3-[2-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]ethynyl]-1H-pyridin-2-one
CID 144614923
2-pyridin-4-ylethanimidamide
CID 5078674
5-pyridin-4-yl-2-(trifluoromethyl)aniline
CID 46317171
N-(2-amino-5-pyridin-4-ylphenyl)-4-methylsulfanylbenzamide
CID 168913976
6-(4-methylphenyl)-2-oxo-N-(pyridin-4-ylmethyl)-1H-pyridine-3-carboxamide
CID 66497649
N'-[amino(pyridin-4-ylmethyl)amino]-4-(2-oxoethylamino)sulfanylbenzenecarboximidamide
CID 156509946

Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline?
The IUPAC name of 2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline (CID 165409604) is 2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline.
What is the SMILES notation for 2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline?
The canonical SMILES for 2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline is [H]/N=C(\C)c1ccc(-c2ccc(SNCc3ccncc3)cc2)cc1N.
What is the InChIKey of 2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline?
The InChIKey is WWBSPAFXDMAYAW-KGENOOAVSA-N. The full InChI is InChI=1S/C20H20N4S/c1-14(21)19-7-4-17(12-20(19)22)16-2-5-18(6-3-16)25-24-13-15-8-10-23-11-9-15/h2-12,21,24H,13,22H2,1H3/b21-14+.
What are the key properties of 2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline?
2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline has a molecular weight of 348.48 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-5-[4-(pyridin-4-ylmethylamino)sulfanylphenyl]aniline is sourced from PubChem (CID 165409604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).