[4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine

C11H12N2S2 — CID 61220084

IUPAC[4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine
SMILESNCc1ccc(CSc2nccs2)cc1
InChIInChI=1S/C11H12N2S2/c12-7-9-1-3-10(4-2-9)8-15-11-13-5-6-14-11/h1-6H,7-8,12H2
InChIKeyQBOGPOZQTMYGCI-UHFFFAOYSA-N
MW236.37 g/mol
LogP2.89
Rot. Bonds4

About [4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine

[4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine (PubChem CID 61220084) has the molecular formula C11H12N2S2 and a molecular weight of 236.37 g/mol. Its IUPAC name is [4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine
PubChem CID61220084
Molecular FormulaC11H12N2S2
Molecular Weight236.37 g/mol
Exact Mass236.04
IUPAC Name[4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine
SMILESNCc1ccc(CSc2nccs2)cc1
InChIInChI=1S/C11H12N2S2/c12-7-9-1-3-10(4-2-9)8-15-11-13-5-6-14-11/h1-6H,7-8,12H2
InChIKeyQBOGPOZQTMYGCI-UHFFFAOYSA-N
XLogP2.89
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine?
The IUPAC name of [4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine (CID 61220084) is [4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine.
What is the SMILES notation for [4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine?
The canonical SMILES for [4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine is NCc1ccc(CSc2nccs2)cc1.
What is the InChIKey of [4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine?
The InChIKey is QBOGPOZQTMYGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S2/c12-7-9-1-3-10(4-2-9)8-15-11-13-5-6-14-11/h1-6H,7-8,12H2.
What are the key properties of [4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine?
[4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine has a molecular weight of 236.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine is sourced from PubChem (CID 61220084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).