N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide

C19H20N4S — CID 18765759

IUPACN'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc(CCNCc2ccncc2)cc1)c1cccs1
InChIInChI=1S/C19H20N4S/c20-19(18-2-1-13-24-18)23-17-5-3-15(4-6-17)7-12-22-14-16-8-10-21-11-9-16/h1-6,8-11,13,22H,7,12,14H2,(H2,20,23)
InChIKeyNKVCOKNFSLBVGX-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.51
Rot. Bonds7

About N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide

N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide (PubChem CID 18765759) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide
PubChem CID18765759
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC NameN'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc(CCNCc2ccncc2)cc1)c1cccs1
InChIInChI=1S/C19H20N4S/c20-19(18-2-1-13-24-18)23-17-5-3-15(4-6-17)7-12-22-14-16-8-10-21-11-9-16/h1-6,8-11,13,22H,7,12,14H2,(H2,20,23)
InChIKeyNKVCOKNFSLBVGX-UHFFFAOYSA-N
XLogP3.51
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide (CID 18765759) is N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide is N/C(=N\c1ccc(CCNCc2ccncc2)cc1)c1cccs1.
What is the InChIKey of N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide?
The InChIKey is NKVCOKNFSLBVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S/c20-19(18-2-1-13-24-18)23-17-5-3-15(4-6-17)7-12-22-14-16-8-10-21-11-9-16/h1-6,8-11,13,22H,7,12,14H2,(H2,20,23).
What are the key properties of N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide?
N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide has a molecular weight of 336.46 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(pyridin-4-ylmethylamino)ethyl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 18765759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).