N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide

C17H26N4O3S — CID 111143344

IUPACN-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\CCNC(=O)c1cccc(C)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N4O3S/c1-3-18-17(21-15-7-10-25(23,24)12-15)20-9-8-19-16(22)14-6-4-5-13(2)11-14/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyZNSKFLMKRIGPEU-UHFFFAOYSA-N
MW366.49 g/mol
LogP0.47
Rot. Bonds6

About N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide

N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide (PubChem CID 111143344) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
PubChem CID111143344
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC NameN-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\CCNC(=O)c1cccc(C)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N4O3S/c1-3-18-17(21-15-7-10-25(23,24)12-15)20-9-8-19-16(22)14-6-4-5-13(2)11-14/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyZNSKFLMKRIGPEU-UHFFFAOYSA-N
XLogP0.47
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 110992709
N-[2-[bis(ethylamino)methylideneamino]ethyl]-3-methylbenzamide
CID 110917968
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111142070
N-[2-[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]ethyl]-3-methylbenzamide
CID 111961383
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide
CID 111141624
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
CID 111792356
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111143037
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110988293
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111141926
3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide
CID 109055570
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide (CID 111143344) is N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide is CCN/C(=N\CCNC(=O)c1cccc(C)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide?
The InChIKey is ZNSKFLMKRIGPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-3-18-17(21-15-7-10-25(23,24)12-15)20-9-8-19-16(22)14-6-4-5-13(2)11-14/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,19,22)(H2,18,20,21).
What are the key properties of N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide?
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide has a molecular weight of 366.49 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 111143344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).