3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C18H28N4O3S — CID 110950900

IUPAC3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1ccccc1
InChIInChI=1S/C18H28N4O3S/c1-3-19-18(22(2)13-15-7-5-4-6-8-15)20-11-9-17(23)21-16-10-12-26(24,25)14-16/h4-8,16H,3,9-14H2,1-2H3,(H,19,20)(H,21,23)
InChIKeyIGLMLPMNGJGXQE-UHFFFAOYSA-N
MW380.51 g/mol
LogP0.78
Rot. Bonds7

About 3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 110950900) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID110950900
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1ccccc1
InChIInChI=1S/C18H28N4O3S/c1-3-19-18(22(2)13-15-7-5-4-6-8-15)20-11-9-17(23)21-16-10-12-26(24,25)14-16/h4-8,16H,3,9-14H2,1-2H3,(H,19,20)(H,21,23)
InChIKeyIGLMLPMNGJGXQE-UHFFFAOYSA-N
XLogP0.78
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide
CID 111283099
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]propanamide
CID 111289311
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111307121
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111285600
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide
CID 111271973
3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110986085
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide
CID 111172542
3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228
2-[3-[benzyl(methyl)amino]butyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111835075
N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111286488
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167

Frequently Asked Questions

What is the IUPAC name of 3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 110950900) is 3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is CCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1ccccc1.
What is the InChIKey of 3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is IGLMLPMNGJGXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-3-19-18(22(2)13-15-7-5-4-6-8-15)20-11-9-17(23)21-16-10-12-26(24,25)14-16/h4-8,16H,3,9-14H2,1-2H3,(H,19,20)(H,21,23).
What are the key properties of 3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 380.51 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 110950900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).