N'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide

C16H17N5S — CID 18443029

IUPACN'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide
SMILESCC(N)c1ncc(-c2cccc(/N=C(\N)c3cccs3)c2)[nH]1
InChIInChI=1S/C16H17N5S/c1-10(17)16-19-9-13(21-16)11-4-2-5-12(8-11)20-15(18)14-6-3-7-22-14/h2-10H,17H2,1H3,(H2,18,20)(H,19,21)
InChIKeyRHQCYEHGWWVDCQ-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.19
Rot. Bonds4

About N'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide

N'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide (PubChem CID 18443029) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is N'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide
PubChem CID18443029
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC NameN'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide
SMILESCC(N)c1ncc(-c2cccc(/N=C(\N)c3cccs3)c2)[nH]1
InChIInChI=1S/C16H17N5S/c1-10(17)16-19-9-13(21-16)11-4-2-5-12(8-11)20-15(18)14-6-3-7-22-14/h2-10H,17H2,1H3,(H2,18,20)(H,19,21)
InChIKeyRHQCYEHGWWVDCQ-UHFFFAOYSA-N
XLogP3.19
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide (CID 18443029) is N'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide is CC(N)c1ncc(-c2cccc(/N=C(\N)c3cccs3)c2)[nH]1.
What is the InChIKey of N'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide?
The InChIKey is RHQCYEHGWWVDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-10(17)16-19-9-13(21-16)11-4-2-5-12(8-11)20-15(18)14-6-3-7-22-14/h2-10H,17H2,1H3,(H2,18,20)(H,19,21).
What are the key properties of N'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide?
N'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide has a molecular weight of 311.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-(1-aminoethyl)-1H-imidazol-5-yl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 18443029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).