4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid

C10H15N3O3S — CID 103262458

IUPAC4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCCNC(N)=O
InChIInChI=1S/C10H15N3O3S/c1-6-7(4-8(17-6)9(14)15)5-12-2-3-13-10(11)16/h4,12H,2-3,5H2,1H3,(H,14,15)(H3,11,13,16)
InChIKeyZDXJQJFIVHKAKW-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.51
Rot. Bonds6

About 4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 103262458) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID103262458
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCCNC(N)=O
InChIInChI=1S/C10H15N3O3S/c1-6-7(4-8(17-6)9(14)15)5-12-2-3-13-10(11)16/h4,12H,2-3,5H2,1H3,(H,14,15)(H3,11,13,16)
InChIKeyZDXJQJFIVHKAKW-UHFFFAOYSA-N
XLogP0.51
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[(3-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265008
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-[[(1-amino-1-oxopropan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103238902
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]thiophene-2-carboxylic acid
CID 114139279
4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106178040
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114136342
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106261805
4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114133038
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103250940
4-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114167528
5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265747

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid (CID 103262458) is 4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNCCNC(N)=O.
What is the InChIKey of 4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is ZDXJQJFIVHKAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-6-7(4-8(17-6)9(14)15)5-12-2-3-13-10(11)16/h4,12H,2-3,5H2,1H3,(H,14,15)(H3,11,13,16).
What are the key properties of 4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 103262458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).