N'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide

C20H21N3S — CID 18976247

IUPACN'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide
SMILESN/C(=N\c1cccc(CCNCc2ccccc2)c1)c1ccsc1
InChIInChI=1S/C20H21N3S/c21-20(18-10-12-24-15-18)23-19-8-4-7-16(13-19)9-11-22-14-17-5-2-1-3-6-17/h1-8,10,12-13,15,22H,9,11,14H2,(H2,21,23)
InChIKeyWHFUDYVBCNDHCR-UHFFFAOYSA-N
MW335.48 g/mol
LogP4.12
Rot. Bonds7

About N'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide

N'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide (PubChem CID 18976247) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is N'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide.

Molecular Properties

Compound NameN'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide
PubChem CID18976247
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC NameN'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide
SMILESN/C(=N\c1cccc(CCNCc2ccccc2)c1)c1ccsc1
InChIInChI=1S/C20H21N3S/c21-20(18-10-12-24-15-18)23-19-8-4-7-16(13-19)9-11-22-14-17-5-2-1-3-6-17/h1-8,10,12-13,15,22H,9,11,14H2,(H2,21,23)
InChIKeyWHFUDYVBCNDHCR-UHFFFAOYSA-N
XLogP4.12
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide?
The IUPAC name of N'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide (CID 18976247) is N'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide.
What is the SMILES notation for N'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide?
The canonical SMILES for N'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide is N/C(=N\c1cccc(CCNCc2ccccc2)c1)c1ccsc1.
What is the InChIKey of N'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide?
The InChIKey is WHFUDYVBCNDHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3S/c21-20(18-10-12-24-15-18)23-19-8-4-7-16(13-19)9-11-22-14-17-5-2-1-3-6-17/h1-8,10,12-13,15,22H,9,11,14H2,(H2,21,23).
What are the key properties of N'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide?
N'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide has a molecular weight of 335.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide is sourced from PubChem (CID 18976247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).