5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde

C9H15N3S2 — CID 91045683

IUPAC5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde
SMILESCN(C)Cc1nc(C=S)c(CCN)s1
InChIInChI=1S/C9H15N3S2/c1-12(2)5-9-11-7(6-13)8(14-9)3-4-10/h6H,3-5,10H2,1-2H3
InChIKeyJOHZHNRBEYGPMU-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.05
Rot. Bonds5

About 5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde

5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde (PubChem CID 91045683) has the molecular formula C9H15N3S2 and a molecular weight of 229.37 g/mol. Its IUPAC name is 5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde.

Molecular Properties

Compound Name5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde
PubChem CID91045683
Molecular FormulaC9H15N3S2
Molecular Weight229.37 g/mol
Exact Mass229.07
IUPAC Name5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde
SMILESCN(C)Cc1nc(C=S)c(CCN)s1
InChIInChI=1S/C9H15N3S2/c1-12(2)5-9-11-7(6-13)8(14-9)3-4-10/h6H,3-5,10H2,1-2H3
InChIKeyJOHZHNRBEYGPMU-UHFFFAOYSA-N
XLogP1.05
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde?
The IUPAC name of 5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde (CID 91045683) is 5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde.
What is the SMILES notation for 5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde?
The canonical SMILES for 5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde is CN(C)Cc1nc(C=S)c(CCN)s1.
What is the InChIKey of 5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde?
The InChIKey is JOHZHNRBEYGPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S2/c1-12(2)5-9-11-7(6-13)8(14-9)3-4-10/h6H,3-5,10H2,1-2H3.
What are the key properties of 5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde?
5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde has a molecular weight of 229.37 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carbothialdehyde is sourced from PubChem (CID 91045683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).