3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol

C15H17NS2 — CID 768827

IUPAC3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol
SMILESCC(C)(C)/N=C/c1cc(-c2ccccc2)sc1S
InChIInChI=1S/C15H17NS2/c1-15(2,3)16-10-12-9-13(18-14(12)17)11-7-5-4-6-8-11/h4-10,17H,1-3H3/b16-10+
InChIKeyYLNWOHFMTRPVNM-MHWRWJLKSA-N
MW275.44 g/mol
LogP4.92
Rot. Bonds2

About 3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol

3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol (PubChem CID 768827) has the molecular formula C15H17NS2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol.

Molecular Properties

Compound Name3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol
PubChem CID768827
Molecular FormulaC15H17NS2
Molecular Weight275.44 g/mol
Exact Mass275.08
IUPAC Name3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol
SMILESCC(C)(C)/N=C/c1cc(-c2ccccc2)sc1S
InChIInChI=1S/C15H17NS2/c1-15(2,3)16-10-12-9-13(18-14(12)17)11-7-5-4-6-8-11/h4-10,17H,1-3H3/b16-10+
InChIKeyYLNWOHFMTRPVNM-MHWRWJLKSA-N
XLogP4.92
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol?
The IUPAC name of 3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol (CID 768827) is 3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol.
What is the SMILES notation for 3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol?
The canonical SMILES for 3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol is CC(C)(C)/N=C/c1cc(-c2ccccc2)sc1S.
What is the InChIKey of 3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol?
The InChIKey is YLNWOHFMTRPVNM-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H17NS2/c1-15(2,3)16-10-12-9-13(18-14(12)17)11-7-5-4-6-8-11/h4-10,17H,1-3H3/b16-10+.
What are the key properties of 3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol?
3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol has a molecular weight of 275.44 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butyliminomethyl)-5-phenylthiophene-2-thiol is sourced from PubChem (CID 768827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).