3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide

C17H26N4OS — CID 111530365

IUPAC3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NC1CCC(SC)C1
InChIInChI=1S/C17H26N4OS/c1-3-19-17(21-14-7-8-15(10-14)23-2)20-11-12-5-4-6-13(9-12)16(18)22/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H2,18,22)(H2,19,20,21)
InChIKeyRKZBSQDUFVLCME-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.12
Rot. Bonds6

About 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide

3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide (PubChem CID 111530365) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide
PubChem CID111530365
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NC1CCC(SC)C1
InChIInChI=1S/C17H26N4OS/c1-3-19-17(21-14-7-8-15(10-14)23-2)20-11-12-5-4-6-13(9-12)16(18)22/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H2,18,22)(H2,19,20,21)
InChIKeyRKZBSQDUFVLCME-UHFFFAOYSA-N
XLogP2.12
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.12
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

N-ethyl-3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111528638
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111528484
1-ethyl-2-[(3-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530651
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111528996
N-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111527982
N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111530514
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111528591
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111529074
methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111530379
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111910696
3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111919954

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide?
The IUPAC name of 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide (CID 111530365) is 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide?
The canonical SMILES for 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1cccc(C(N)=O)c1)NC1CCC(SC)C1.
What is the InChIKey of 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide?
The InChIKey is RKZBSQDUFVLCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-3-19-17(21-14-7-8-15(10-14)23-2)20-11-12-5-4-6-13(9-12)16(18)22/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H2,18,22)(H2,19,20,21).
What are the key properties of 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide?
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide has a molecular weight of 334.49 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111530365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).