N-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide

C12H13N3OS — CID 81124296

IUPACN-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide
SMILESCOc1csc(/C(=N/c2ccccc2)NN)c1
InChIInChI=1S/C12H13N3OS/c1-16-10-7-11(17-8-10)12(15-13)14-9-5-3-2-4-6-9/h2-8H,13H2,1H3,(H,14,15)
InChIKeyBUCAYDIVQNNFEU-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.30
Rot. Bonds3

About N-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide

N-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide (PubChem CID 81124296) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is N-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide.

Molecular Properties

Compound NameN-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide
PubChem CID81124296
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC NameN-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide
SMILESCOc1csc(/C(=N/c2ccccc2)NN)c1
InChIInChI=1S/C12H13N3OS/c1-16-10-7-11(17-8-10)12(15-13)14-9-5-3-2-4-6-9/h2-8H,13H2,1H3,(H,14,15)
InChIKeyBUCAYDIVQNNFEU-UHFFFAOYSA-N
XLogP2.30
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide?
The IUPAC name of N-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide (CID 81124296) is N-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide.
What is the SMILES notation for N-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide?
The canonical SMILES for N-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide is COc1csc(/C(=N/c2ccccc2)NN)c1.
What is the InChIKey of N-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide?
The InChIKey is BUCAYDIVQNNFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-16-10-7-11(17-8-10)12(15-13)14-9-5-3-2-4-6-9/h2-8H,13H2,1H3,(H,14,15).
What are the key properties of N-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide?
N-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide has a molecular weight of 247.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-4-methoxy-N'-phenylthiophene-2-carboximidamide is sourced from PubChem (CID 81124296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).