2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid

C7H9N3O2S — CID 138683337

IUPAC2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid
SMILESNC(N)=NC(C(=O)O)c1cccs1
InChIInChI=1S/C7H9N3O2S/c8-7(9)10-5(6(11)12)4-2-1-3-13-4/h1-3,5H,(H,11,12)(H4,8,9,10)
InChIKeyUMDFRTXCKZNRRH-UHFFFAOYSA-N
MW199.24 g/mol
LogP0.15
Rot. Bonds3

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

2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid (PubChem CID 138683337) has the molecular formula C7H9N3O2S and a molecular weight of 199.24 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid
PubChem CID138683337
Molecular FormulaC7H9N3O2S
Molecular Weight199.24 g/mol
Exact Mass199.04
IUPAC Name2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid
SMILESNC(N)=NC(C(=O)O)c1cccs1
InChIInChI=1S/C7H9N3O2S/c8-7(9)10-5(6(11)12)4-2-1-3-13-4/h1-3,5H,(H,11,12)(H4,8,9,10)
InChIKeyUMDFRTXCKZNRRH-UHFFFAOYSA-N
XLogP0.15
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid (CID 138683337) is 2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid is NC(N)=NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid?
The InChIKey is UMDFRTXCKZNRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c8-7(9)10-5(6(11)12)4-2-1-3-13-4/h1-3,5H,(H,11,12)(H4,8,9,10).
What are the key properties of 2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid?
2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid has a molecular weight of 199.24 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 138683337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).