6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine

C17H14ClN3S — CID 163818758

IUPAC6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine
SMILESNc1cccc(NSc2ccc(-c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C17H14ClN3S/c18-14-8-4-12(5-9-14)13-6-10-15(11-7-13)22-21-17-3-1-2-16(19)20-17/h1-11H,(H3,19,20,21)
InChIKeyNTPLEHQIARXKSJ-UHFFFAOYSA-N
MW327.84 g/mol
LogP5.10
Rot. Bonds4

About 6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine

6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine (PubChem CID 163818758) has the molecular formula C17H14ClN3S and a molecular weight of 327.84 g/mol. Its IUPAC name is 6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine
PubChem CID163818758
Molecular FormulaC17H14ClN3S
Molecular Weight327.84 g/mol
Exact Mass327.06
IUPAC Name6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine
SMILESNc1cccc(NSc2ccc(-c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C17H14ClN3S/c18-14-8-4-12(5-9-14)13-6-10-15(11-7-13)22-21-17-3-1-2-16(19)20-17/h1-11H,(H3,19,20,21)
InChIKeyNTPLEHQIARXKSJ-UHFFFAOYSA-N
XLogP5.10
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.84
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine?
The IUPAC name of 6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine (CID 163818758) is 6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine.
What is the SMILES notation for 6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine?
The canonical SMILES for 6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine is Nc1cccc(NSc2ccc(-c3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine?
The InChIKey is NTPLEHQIARXKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3S/c18-14-8-4-12(5-9-14)13-6-10-15(11-7-13)22-21-17-3-1-2-16(19)20-17/h1-11H,(H3,19,20,21).
What are the key properties of 6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine?
6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine has a molecular weight of 327.84 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-(4-chlorophenyl)phenyl]sulfanylpyridine-2,6-diamine is sourced from PubChem (CID 163818758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).