2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C9H14N4O3S — CID 83019638

IUPAC2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)NN(C)C)sc1C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-5-7(8(14)15)17-6(11-5)4-10-9(16)12-13(2)3/h4H2,1-3H3,(H,14,15)(H2,10,12,16)
InChIKeyAZUAWIXJJSRUEO-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.43
Rot. Bonds4

About 2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 83019638) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID83019638
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)NN(C)C)sc1C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-5-7(8(14)15)17-6(11-5)4-10-9(16)12-13(2)3/h4H2,1-3H3,(H,14,15)(H2,10,12,16)
InChIKeyAZUAWIXJJSRUEO-UHFFFAOYSA-N
XLogP0.43
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
2-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628853
4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 63629709
4-methyl-2-[[[methyl(propyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63628327
4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 106402786
2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628503
4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 83142565
2-[(but-3-yn-2-ylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 114418644
4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629028
2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63627979
4-methyl-2-[[(3-methylthiophene-2-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63628129
2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 113232815

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 83019638) is 2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)NN(C)C)sc1C(=O)O.
What is the InChIKey of 2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is AZUAWIXJJSRUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-5-7(8(14)15)17-6(11-5)4-10-9(16)12-13(2)3/h4H2,1-3H3,(H,14,15)(H2,10,12,16).
What are the key properties of 2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 83019638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).