4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline

C12H14N2S2 — CID 61261675

IUPAC4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline
SMILESCc1csc(SC(C)c2ccc(N)cc2)n1
InChIInChI=1S/C12H14N2S2/c1-8-7-15-12(14-8)16-9(2)10-3-5-11(13)6-4-10/h3-7,9H,13H2,1-2H3
InChIKeyJPQNFPQTJPBUKQ-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.89
Rot. Bonds3

About 4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline

4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline (PubChem CID 61261675) has the molecular formula C12H14N2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline.

Molecular Properties

Compound Name4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline
PubChem CID61261675
Molecular FormulaC12H14N2S2
Molecular Weight250.39 g/mol
Exact Mass250.06
IUPAC Name4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline
SMILESCc1csc(SC(C)c2ccc(N)cc2)n1
InChIInChI=1S/C12H14N2S2/c1-8-7-15-12(14-8)16-9(2)10-3-5-11(13)6-4-10/h3-7,9H,13H2,1-2H3
InChIKeyJPQNFPQTJPBUKQ-UHFFFAOYSA-N
XLogP3.89
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.89
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-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline?
The IUPAC name of 4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline (CID 61261675) is 4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline.
What is the SMILES notation for 4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline?
The canonical SMILES for 4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline is Cc1csc(SC(C)c2ccc(N)cc2)n1.
What is the InChIKey of 4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline?
The InChIKey is JPQNFPQTJPBUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S2/c1-8-7-15-12(14-8)16-9(2)10-3-5-11(13)6-4-10/h3-7,9H,13H2,1-2H3.
What are the key properties of 4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline?
4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline has a molecular weight of 250.39 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline is sourced from PubChem (CID 61261675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).