4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine

C17H16N4S — CID 157043975

IUPAC4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine
SMILESNc1ccc(SNc2ccc(Nc3ccncc3)cc2)cc1
InChIInChI=1S/C17H16N4S/c18-13-1-7-17(8-2-13)22-21-16-5-3-14(4-6-16)20-15-9-11-19-12-10-15/h1-12,21H,18H2,(H,19,20)
InChIKeyQWPSIYULYZRYFG-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.53
Rot. Bonds5

About 4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine

4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine (PubChem CID 157043975) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is 4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine
PubChem CID157043975
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Name4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine
SMILESNc1ccc(SNc2ccc(Nc3ccncc3)cc2)cc1
InChIInChI=1S/C17H16N4S/c18-13-1-7-17(8-2-13)22-21-16-5-3-14(4-6-16)20-15-9-11-19-12-10-15/h1-12,21H,18H2,(H,19,20)
InChIKeyQWPSIYULYZRYFG-UHFFFAOYSA-N
XLogP4.53
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-pyridin-4-ylsulfanylaniline
CID 154074799
4-N-(4-aminophenyl)benzene-1,4-diamine
CID 10841
4-N-(4-aminophenyl)sulfanyl-2-N,6-N-dimethylpyridine-2,4,6-triamine
CID 143598378
5-N-pyridin-4-ylpyridine-2,5-diamine
CID 157044119
4-N-(5-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 116974909
(E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide
CID 130284951
2-fluoro-1-N-pyridin-4-ylbenzene-1,4-diamine
CID 157044293
4-amino-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 155404523
pyridin-4-amine;hydrobromide
CID 71366111
4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide
CID 53346790
4-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 11715896
N-(4-aminophenyl)sulfanyl-5-methyl-1,3,4-thiadiazol-2-amine
CID 89188135

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine?
The IUPAC name of 4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine (CID 157043975) is 4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine is Nc1ccc(SNc2ccc(Nc3ccncc3)cc2)cc1.
What is the InChIKey of 4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine?
The InChIKey is QWPSIYULYZRYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4S/c18-13-1-7-17(8-2-13)22-21-16-5-3-14(4-6-16)20-15-9-11-19-12-10-15/h1-12,21H,18H2,(H,19,20).
What are the key properties of 4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine?
4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine has a molecular weight of 308.41 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine is sourced from PubChem (CID 157043975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).