2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride

C11H21ClN4OS2 — CID 161077848

IUPAC2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride
SMILESCN(C)CC(N)=S.CN(C)Cc1nc(C=O)cs1.Cl
InChIInChI=1S/C7H10N2OS.C4H10N2S.ClH/c1-9(2)3-7-8-6(4-10)5-11-7;1-6(2)3-4(5)7;/h4-5H,3H2,1-2H3;3H2,1-2H3,(H2,5,7);1H
InChIKeyQFDHXSDILQZCDQ-UHFFFAOYSA-N
MW324.90 g/mol
LogP1.27
Rot. Bonds5

About 2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride

2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride (PubChem CID 161077848) has the molecular formula C11H21ClN4OS2 and a molecular weight of 324.90 g/mol. Its IUPAC name is 2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride
PubChem CID161077848
Molecular FormulaC11H21ClN4OS2
Molecular Weight324.90 g/mol
Exact Mass324.08
IUPAC Name2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride
SMILESCN(C)CC(N)=S.CN(C)Cc1nc(C=O)cs1.Cl
InChIInChI=1S/C7H10N2OS.C4H10N2S.ClH/c1-9(2)3-7-8-6(4-10)5-11-7;1-6(2)3-4(5)7;/h4-5H,3H2,1-2H3;3H2,1-2H3,(H2,5,7);1H
InChIKeyQFDHXSDILQZCDQ-UHFFFAOYSA-N
XLogP1.27
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride?
The IUPAC name of 2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride (CID 161077848) is 2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride?
The canonical SMILES for 2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride is CN(C)CC(N)=S.CN(C)Cc1nc(C=O)cs1.Cl.
What is the InChIKey of 2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride?
The InChIKey is QFDHXSDILQZCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS.C4H10N2S.ClH/c1-9(2)3-7-8-6(4-10)5-11-7;1-6(2)3-4(5)7;/h4-5H,3H2,1-2H3;3H2,1-2H3,(H2,5,7);1H.
What are the key properties of 2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride?
2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride has a molecular weight of 324.90 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethanethioamide;2-[(dimethylamino)methyl]-1,3-thiazole-4-carbaldehyde;hydrochloride is sourced from PubChem (CID 161077848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).