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

C16H14N2S2 — CID 24948932

IUPAC4-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H14N2S2/c17-13-6-8-15(9-7-13)19-10-14-11-20-16(18-14)12-4-2-1-3-5-12/h1-9,11H,10,17H2
InChIKeyKDGWDGZLZBCJBN-UHFFFAOYSA-N
MW298.44 g/mol
LogP4.68
Rot. Bonds4

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

4-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]aniline (PubChem CID 24948932) has the molecular formula C16H14N2S2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 4-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
PubChem CID24948932
Molecular FormulaC16H14N2S2
Molecular Weight298.44 g/mol
Exact Mass298.06
IUPAC Name4-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H14N2S2/c17-13-6-8-15(9-7-13)19-10-14-11-20-16(18-14)12-4-2-1-3-5-12/h1-9,11H,10,17H2
InChIKeyKDGWDGZLZBCJBN-UHFFFAOYSA-N
XLogP4.68
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]aniline?
The IUPAC name of 4-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]aniline (CID 24948932) is 4-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]aniline is Nc1ccc(SCc2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]aniline?
The InChIKey is KDGWDGZLZBCJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S2/c17-13-6-8-15(9-7-13)19-10-14-11-20-16(18-14)12-4-2-1-3-5-12/h1-9,11H,10,17H2.
What are the key properties of 4-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]aniline?
4-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]aniline has a molecular weight of 298.44 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 24948932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).