4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline

C15H13N3S2 — CID 43299180

IUPAC4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2csc(-c3ccccn3)n2)cc1
InChIInChI=1S/C15H13N3S2/c16-11-4-6-13(7-5-11)19-9-12-10-20-15(18-12)14-3-1-2-8-17-14/h1-8,10H,9,16H2
InChIKeyQPINREBYXQEZBA-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.08
Rot. Bonds4

About 4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline

4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline (PubChem CID 43299180) has the molecular formula C15H13N3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline
PubChem CID43299180
Molecular FormulaC15H13N3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2csc(-c3ccccn3)n2)cc1
InChIInChI=1S/C15H13N3S2/c16-11-4-6-13(7-5-11)19-9-12-10-20-15(18-12)14-3-1-2-8-17-14/h1-8,10H,9,16H2
InChIKeyQPINREBYXQEZBA-UHFFFAOYSA-N
XLogP4.08
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 79129470
4-phenyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazole
CID 24618705
4-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole
CID 35502313
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 43299423
2-pyridin-4-yl-5-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 30782857
4-benzyl-2-pyridin-2-yl-1,3-thiazole
CID 18182490
2-pyridin-2-yl-4-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1,3-thiazole
CID 15542721
3-(furan-2-yl)-5-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 42479023
N'-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 55025320
4-[(2-ethoxyphenyl)methylsulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole
CID 112815538
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole
CID 30787413
4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole
CID 30758253

Frequently Asked Questions

What is the IUPAC name of 4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline?
The IUPAC name of 4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline (CID 43299180) is 4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline is Nc1ccc(SCc2csc(-c3ccccn3)n2)cc1.
What is the InChIKey of 4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline?
The InChIKey is QPINREBYXQEZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S2/c16-11-4-6-13(7-5-11)19-9-12-10-20-15(18-12)14-3-1-2-8-17-14/h1-8,10H,9,16H2.
What are the key properties of 4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline?
4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline has a molecular weight of 299.42 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43299180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).