3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide

C17H22N4OS — CID 111893917

IUPAC3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NCc1sccc1C
InChIInChI=1S/C17H22N4OS/c1-3-19-17(21-11-15-12(2)7-8-23-15)20-10-13-5-4-6-14(9-13)16(18)22/h4-9H,3,10-11H2,1-2H3,(H2,18,22)(H2,19,20,21)
InChIKeyBXTYTRIIKVECRL-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.41
Rot. Bonds6

About 3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide

3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide (PubChem CID 111893917) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide
PubChem CID111893917
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NCc1sccc1C
InChIInChI=1S/C17H22N4OS/c1-3-19-17(21-11-15-12(2)7-8-23-15)20-10-13-5-4-6-14(9-13)16(18)22/h4-9H,3,10-11H2,1-2H3,(H2,18,22)(H2,19,20,21)
InChIKeyBXTYTRIIKVECRL-UHFFFAOYSA-N
XLogP2.41
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.41
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

1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111893870
3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111360128
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111249335
3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111173988
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111987601
3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111173987
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111201608
N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111892602
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892506
3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267750
3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670274
3-[[[[(2,4-dichlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111197903

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of 3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide (CID 111893917) is 3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for 3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1cccc(C(N)=O)c1)NCc1sccc1C.
What is the InChIKey of 3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide?
The InChIKey is BXTYTRIIKVECRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-3-19-17(21-11-15-12(2)7-8-23-15)20-10-13-5-4-6-14(9-13)16(18)22/h4-9H,3,10-11H2,1-2H3,(H2,18,22)(H2,19,20,21).
What are the key properties of 3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide?
3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide has a molecular weight of 330.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111893917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).