3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide

C22H28N4OS — CID 111557102

IUPAC3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C22H28N4OS/c1-3-24-21(25-15-17-8-7-9-18(14-17)20(27)23-2)26-16-22(12-13-22)28-19-10-5-4-6-11-19/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,23,27)(H2,24,25,26)
InChIKeyBYVVCBSFOGRGHE-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.43
Rot. Bonds8

About 3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide

3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111557102) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111557102
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C22H28N4OS/c1-3-24-21(25-15-17-8-7-9-18(14-17)20(27)23-2)26-16-22(12-13-22)28-19-10-5-4-6-11-19/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,23,27)(H2,24,25,26)
InChIKeyBYVVCBSFOGRGHE-UHFFFAOYSA-N
XLogP3.43
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.43
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'}

Analyze 3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111557101
1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111557440
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[[[[[1-(3-chlorophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111639722
3-[[[ethylamino-[(1-piperidin-1-ylcyclohexyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111292290
3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111161949
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922
3-[[[ethylamino-(3-phenoxypropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111418612
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557822
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111362792
3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111900292
N-tert-butyl-3-[[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111557028

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide (CID 111557102) is 3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC1(Sc2ccccc2)CC1.
What is the InChIKey of 3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is BYVVCBSFOGRGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-3-24-21(25-15-17-8-7-9-18(14-17)20(27)23-2)26-16-22(12-13-22)28-19-10-5-4-6-11-19/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,23,27)(H2,24,25,26).
What are the key properties of 3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide?
3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 396.56 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111557102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).