[4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine

C5H6N2S3 — CID 146228837

IUPAC[4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine
SMILES[H]/N=C/c1nc(CSS)cs1
InChIInChI=1S/C5H6N2S3/c6-1-5-7-4(2-9-5)3-10-8/h1-2,6,8H,3H2/b6-1+
InChIKeyHURKHYXIBVYMRE-LZCJLJQNSA-N
MW190.32 g/mol
LogP2.22
Rot. Bonds3

About [4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine

[4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine (PubChem CID 146228837) has the molecular formula C5H6N2S3 and a molecular weight of 190.32 g/mol. Its IUPAC name is [4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine.

Molecular Properties

Compound Name[4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine
PubChem CID146228837
Molecular FormulaC5H6N2S3
Molecular Weight190.32 g/mol
Exact Mass189.97
IUPAC Name[4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine
SMILES[H]/N=C/c1nc(CSS)cs1
InChIInChI=1S/C5H6N2S3/c6-1-5-7-4(2-9-5)3-10-8/h1-2,6,8H,3H2/b6-1+
InChIKeyHURKHYXIBVYMRE-LZCJLJQNSA-N
XLogP2.22
TPSA36.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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 [4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine?
The IUPAC name of [4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine (CID 146228837) is [4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine.
What is the SMILES notation for [4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine?
The canonical SMILES for [4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine is [H]/N=C/c1nc(CSS)cs1.
What is the InChIKey of [4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine?
The InChIKey is HURKHYXIBVYMRE-LZCJLJQNSA-N. The full InChI is InChI=1S/C5H6N2S3/c6-1-5-7-4(2-9-5)3-10-8/h1-2,6,8H,3H2/b6-1+.
What are the key properties of [4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine?
[4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine has a molecular weight of 190.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(disulfanylmethyl)-1,3-thiazol-2-yl]methanimine is sourced from PubChem (CID 146228837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).