4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol

C14H16N2S2 — CID 170479271

IUPAC4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol
SMILESCc1sc(N)nc1-c1ccc(C=CCCS)cc1
InChIInChI=1S/C14H16N2S2/c1-10-13(16-14(15)18-10)12-7-5-11(6-8-12)4-2-3-9-17/h2,4-8,17H,3,9H2,1H3,(H2,15,16)
InChIKeyGSFQWDFBWGVGRP-UHFFFAOYSA-N
MW276.43 g/mol
LogP4.03
Rot. Bonds4

About 4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol

4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol (PubChem CID 170479271) has the molecular formula C14H16N2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol
PubChem CID170479271
Molecular FormulaC14H16N2S2
Molecular Weight276.43 g/mol
Exact Mass276.08
IUPAC Name4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol
SMILESCc1sc(N)nc1-c1ccc(C=CCCS)cc1
InChIInChI=1S/C14H16N2S2/c1-10-13(16-14(15)18-10)12-7-5-11(6-8-12)4-2-3-9-17/h2,4-8,17H,3,9H2,1H3,(H2,15,16)
InChIKeyGSFQWDFBWGVGRP-UHFFFAOYSA-N
XLogP4.03
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol?
The IUPAC name of 4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol (CID 170479271) is 4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol?
The canonical SMILES for 4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol is Cc1sc(N)nc1-c1ccc(C=CCCS)cc1.
What is the InChIKey of 4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol?
The InChIKey is GSFQWDFBWGVGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S2/c1-10-13(16-14(15)18-10)12-7-5-11(6-8-12)4-2-3-9-17/h2,4-8,17H,3,9H2,1H3,(H2,15,16).
What are the key properties of 4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol?
4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol has a molecular weight of 276.43 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]but-3-ene-1-thiol is sourced from PubChem (CID 170479271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).