N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide

C18H27FN4O3S — CID 111361841

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NCCc1ccccc1F
InChIInChI=1S/C18H27FN4O3S/c1-2-20-18(21-10-7-14-5-3-4-6-16(14)19)22-11-8-17(24)23-15-9-12-27(25,26)13-15/h3-6,15H,2,7-13H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyXXPGKDJZUZEFOG-UHFFFAOYSA-N
MW398.50 g/mol
LogP0.62
Rot. Bonds8

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

N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide (PubChem CID 111361841) has the molecular formula C18H27FN4O3S and a molecular weight of 398.50 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide
PubChem CID111361841
Molecular FormulaC18H27FN4O3S
Molecular Weight398.50 g/mol
Exact Mass398.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NCCc1ccccc1F
InChIInChI=1S/C18H27FN4O3S/c1-2-20-18(21-10-7-14-5-3-4-6-16(14)19)22-11-8-17(24)23-15-9-12-27(25,26)13-15/h3-6,15H,2,7-13H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyXXPGKDJZUZEFOG-UHFFFAOYSA-N
XLogP0.62
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.62
H-Bond Donors ≤ 53
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-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 110996020
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide
CID 111172542
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 111141383
N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111881150
3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110965403
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111555840
N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111267039
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-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111854383
2-[2-(2,4-difluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111780940
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111362741
3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110950900

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide (CID 111361841) is N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide is CCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NCCc1ccccc1F.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide?
The InChIKey is XXPGKDJZUZEFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O3S/c1-2-20-18(21-10-7-14-5-3-4-6-16(14)19)22-11-8-17(24)23-15-9-12-27(25,26)13-15/h3-6,15H,2,7-13H2,1H3,(H,23,24)(H2,20,21,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide has a molecular weight of 398.50 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]propanamide is sourced from PubChem (CID 111361841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).