5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide

C16H17N5S — CID 146170561

IUPAC5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2ccccc2)c(-c2cncn2CCN)s1
InChIInChI=1S/C16H17N5S/c17-6-7-21-10-20-9-13(21)15-12(8-14(22-15)16(18)19)11-4-2-1-3-5-11/h1-5,8-10H,6-7,17H2,(H3,18,19)
InChIKeyNTJUXVTZPMWWMS-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.52
Rot. Bonds5

About 5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide

5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide (PubChem CID 146170561) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide.

Molecular Properties

Compound Name5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide
PubChem CID146170561
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2ccccc2)c(-c2cncn2CCN)s1
InChIInChI=1S/C16H17N5S/c17-6-7-21-10-20-9-13(21)15-12(8-14(22-15)16(18)19)11-4-2-1-3-5-11/h1-5,8-10H,6-7,17H2,(H3,18,19)
InChIKeyNTJUXVTZPMWWMS-UHFFFAOYSA-N
XLogP2.52
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide?
The IUPAC name of 5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide (CID 146170561) is 5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide.
What is the SMILES notation for 5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide?
The canonical SMILES for 5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2ccccc2)c(-c2cncn2CCN)s1.
What is the InChIKey of 5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide?
The InChIKey is NTJUXVTZPMWWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c17-6-7-21-10-20-9-13(21)15-12(8-14(22-15)16(18)19)11-4-2-1-3-5-11/h1-5,8-10H,6-7,17H2,(H3,18,19).
What are the key properties of 5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide?
5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide has a molecular weight of 311.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-aminoethyl)imidazol-4-yl]-4-phenylthiophene-2-carboximidamide is sourced from PubChem (CID 146170561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).