4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide

C16H20N4OS — CID 111257893

IUPAC4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCc1cccs1
InChIInChI=1S/C16H20N4OS/c1-2-18-16(20-11-14-4-3-9-22-14)19-10-12-5-7-13(8-6-12)15(17)21/h3-9H,2,10-11H2,1H3,(H2,17,21)(H2,18,19,20)
InChIKeyROCQZTJMWSHOCN-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.10
Rot. Bonds6

About 4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide

4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide (PubChem CID 111257893) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide
PubChem CID111257893
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCc1cccs1
InChIInChI=1S/C16H20N4OS/c1-2-18-16(20-11-14-4-3-9-22-14)19-10-12-5-7-13(8-6-12)15(17)21/h3-9H,2,10-11H2,1H3,(H2,17,21)(H2,18,19,20)
InChIKeyROCQZTJMWSHOCN-UHFFFAOYSA-N
XLogP2.10
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111349236
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257645
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258045
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257962
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 110969558
3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111257466
methyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzoate
CID 111162442
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111674397
4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111264972
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111635763
1-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258723

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of 4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide (CID 111257893) is 4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for 4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)NCc1cccs1.
What is the InChIKey of 4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide?
The InChIKey is ROCQZTJMWSHOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-2-18-16(20-11-14-4-3-9-22-14)19-10-12-5-7-13(8-6-12)15(17)21/h3-9H,2,10-11H2,1H3,(H2,17,21)(H2,18,19,20).
What are the key properties of 4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide?
4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide has a molecular weight of 316.43 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111257893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).