N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide

C17H25FN4OS — CID 111311472

IUPACN-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC1CC1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C17H25FN4OS/c1-2-19-17(21-12-16(23)22-14-6-7-14)20-10-3-11-24-15-8-4-13(18)5-9-15/h4-5,8-9,14H,2-3,6-7,10-12H2,1H3,(H,22,23)(H2,19,20,21)
InChIKeyWTPMNRSYQWCDRQ-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.14
Rot. Bonds9

About N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide

N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide (PubChem CID 111311472) has the molecular formula C17H25FN4OS and a molecular weight of 352.48 g/mol. Its IUPAC name is N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
PubChem CID111311472
Molecular FormulaC17H25FN4OS
Molecular Weight352.48 g/mol
Exact Mass352.17
IUPAC NameN-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC1CC1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C17H25FN4OS/c1-2-19-17(21-12-16(23)22-14-6-7-14)20-10-3-11-24-15-8-4-13(18)5-9-15/h4-5,8-9,14H,2-3,6-7,10-12H2,1H3,(H,22,23)(H2,19,20,21)
InChIKeyWTPMNRSYQWCDRQ-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
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-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111310992
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111311567
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 110988509
N-cyclohexyl-2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111311362
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311313
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111310793
N-cyclopropyl-2-[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]acetamide
CID 111678470
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311273
4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide
CID 111310932
N-cyclopropyl-2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]acetamide
CID 111887809
ethyl 4-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327265
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111784140

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide?
The IUPAC name of N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide (CID 111311472) is N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide is CCN/C(=N\CC(=O)NC1CC1)NCCCSc1ccc(F)cc1.
What is the InChIKey of N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide?
The InChIKey is WTPMNRSYQWCDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4OS/c1-2-19-17(21-12-16(23)22-14-6-7-14)20-10-3-11-24-15-8-4-13(18)5-9-15/h4-5,8-9,14H,2-3,6-7,10-12H2,1H3,(H,22,23)(H2,19,20,21).
What are the key properties of N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide?
N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide has a molecular weight of 352.48 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide is sourced from PubChem (CID 111311472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).