4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine

C13H15N3S — CID 114051759

IUPAC4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine
SMILESNc1cnccc1NCCSc1ccccc1
InChIInChI=1S/C13H15N3S/c14-12-10-15-7-6-13(12)16-8-9-17-11-4-2-1-3-5-11/h1-7,10H,8-9,14H2,(H,15,16)
InChIKeyKWWFLIWGOSFLCF-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.87
Rot. Bonds5

About 4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine

4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine (PubChem CID 114051759) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine.

Molecular Properties

Compound Name4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine
PubChem CID114051759
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine
SMILESNc1cnccc1NCCSc1ccccc1
InChIInChI=1S/C13H15N3S/c14-12-10-15-7-6-13(12)16-8-9-17-11-4-2-1-3-5-11/h1-7,10H,8-9,14H2,(H,15,16)
InChIKeyKWWFLIWGOSFLCF-UHFFFAOYSA-N
XLogP2.87
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(2-phenylmethoxyethyl)pyridine-3,4-diamine
CID 70319310
2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine
CID 78989045
4-N-(2-pyridin-2-ylethyl)pyridine-3,4-diamine
CID 28902053
3-N-(2-phenylsulfanylethyl)pyrazine-2,3-diamine
CID 113228928
4-(2-pyridin-3-ylsulfanylethylamino)pyridine-3-carbonitrile
CID 175725946
4-N-methyl-4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine
CID 79222292
3-(phenylsulfanylmethyl)pyridin-4-amine
CID 105470275
4-[(3-amino-4-pyridinyl)amino]butan-2-ol
CID 64928058
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine
CID 60664698
4-N-hex-5-ynylpyridine-3,4-diamine
CID 106215733
5-[(3-amino-4-pyridinyl)amino]pentanamide
CID 106233945
2-(2-phenylsulfanylethylamino)benzenesulfonamide;hydrochloride
CID 142779207

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine?
The IUPAC name of 4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine (CID 114051759) is 4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine.
What is the SMILES notation for 4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine?
The canonical SMILES for 4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine is Nc1cnccc1NCCSc1ccccc1.
What is the InChIKey of 4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine?
The InChIKey is KWWFLIWGOSFLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c14-12-10-15-7-6-13(12)16-8-9-17-11-4-2-1-3-5-11/h1-7,10H,8-9,14H2,(H,15,16).
What are the key properties of 4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine?
4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine has a molecular weight of 245.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine is sourced from PubChem (CID 114051759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).