2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid

C9H13N3O3S — CID 54530029

IUPAC2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESCN(C)NC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C9H13N3O3S/c1-12(2)11-9(15)10-7(8(13)14)6-4-3-5-16-6/h3-5,7H,1-2H3,(H,13,14)(H2,10,11,15)
InChIKeyYVWBLVSHDSUKTQ-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.65
Rot. Bonds4

About 2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid

2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid (PubChem CID 54530029) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid
PubChem CID54530029
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESCN(C)NC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C9H13N3O3S/c1-12(2)11-9(15)10-7(8(13)14)6-4-3-5-16-6/h3-5,7H,1-2H3,(H,13,14)(H2,10,11,15)
InChIKeyYVWBLVSHDSUKTQ-UHFFFAOYSA-N
XLogP0.65
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 114418385
2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285557
2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285250
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285276
2-(benzylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285112
2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 113278870
2-[[ethyl(propyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278882
2-thiophen-2-yl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)acetic acid
CID 115285428
(2R)-2-(oxamoylamino)-2-thiophen-2-ylacetic acid
CID 70554703
2-[[cyclopentyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278881
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285363

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid (CID 54530029) is 2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid is CN(C)NC(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid?
The InChIKey is YVWBLVSHDSUKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-12(2)11-9(15)10-7(8(13)14)6-4-3-5-16-6/h3-5,7H,1-2H3,(H,13,14)(H2,10,11,15).
What are the key properties of 2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid?
2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid has a molecular weight of 243.29 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 54530029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).