N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide

C17H25FN4OS — CID 111578568

IUPACN-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCNC(=O)C1CC1)NCCSc1ccccc1F
InChIInChI=1S/C17H25FN4OS/c1-2-19-17(21-10-9-20-16(23)13-7-8-13)22-11-12-24-15-6-4-3-5-14(15)18/h3-6,13H,2,7-12H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyXWKBVUBOTCIOLV-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.00
Rot. Bonds9

About N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide

N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111578568) has the molecular formula C17H25FN4OS and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
PubChem CID111578568
Molecular FormulaC17H25FN4OS
Molecular Weight352.48 g/mol
Exact Mass352.17
IUPAC NameN-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCNC(=O)C1CC1)NCCSc1ccccc1F
InChIInChI=1S/C17H25FN4OS/c1-2-19-17(21-10-9-20-16(23)13-7-8-13)22-11-12-24-15-6-4-3-5-14(15)18/h3-6,13H,2,7-12H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyXWKBVUBOTCIOLV-UHFFFAOYSA-N
XLogP2.00
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide
CID 111578540
N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111927802
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111882269
4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111926907
1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979005
N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111266017
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111882268
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 110943948
N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928242
N-[2-[[ethylamino-(2-naphthalen-1-yloxyethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927003
N-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111373386
N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111277131

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide (CID 111578568) is N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\CCNC(=O)C1CC1)NCCSc1ccccc1F.
What is the InChIKey of N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is XWKBVUBOTCIOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4OS/c1-2-19-17(21-10-9-20-16(23)13-7-8-13)22-11-12-24-15-6-4-3-5-14(15)18/h3-6,13H,2,7-12H2,1H3,(H,20,23)(H2,19,21,22).
What are the key properties of N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 352.48 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111578568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).