N'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide

C26H38FN5S — CID 143376555

IUPACN'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide
SMILESC=N/C(=C(\SCCNCCNC)C(=C)/C=C\N/C(C)=N/C1CCCCC1)c1ccccc1F
InChIInChI=1S/C26H38FN5S/c1-20(14-15-31-21(2)32-22-10-6-5-7-11-22)26(33-19-18-30-17-16-28-3)25(29-4)23-12-8-9-13-24(23)27/h8-9,12-15,22,28,30H,1,4-7,10-11,16-19H2,2-3H3,(H,31,32)/b15-14-,26-25-
InChIKeyVCUKXHQJGSGBRK-GLTWAVILSA-N
MW471.69 g/mol
LogP5.15
Rot. Bonds13

About N'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide

N'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide (PubChem CID 143376555) has the molecular formula C26H38FN5S and a molecular weight of 471.69 g/mol. Its IUPAC name is N'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide.

Molecular Properties

Compound NameN'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide
PubChem CID143376555
Molecular FormulaC26H38FN5S
Molecular Weight471.69 g/mol
Exact Mass471.28
IUPAC NameN'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide
SMILESC=N/C(=C(\SCCNCCNC)C(=C)/C=C\N/C(C)=N/C1CCCCC1)c1ccccc1F
InChIInChI=1S/C26H38FN5S/c1-20(14-15-31-21(2)32-22-10-6-5-7-11-22)26(33-19-18-30-17-16-28-3)25(29-4)23-12-8-9-13-24(23)27/h8-9,12-15,22,28,30H,1,4-7,10-11,16-19H2,2-3H3,(H,31,32)/b15-14-,26-25-
InChIKeyVCUKXHQJGSGBRK-GLTWAVILSA-N
XLogP5.15
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide?
The IUPAC name of N'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide (CID 143376555) is N'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide.
What is the SMILES notation for N'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide?
The canonical SMILES for N'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide is C=N/C(=C(\SCCNCCNC)C(=C)/C=C\N/C(C)=N/C1CCCCC1)c1ccccc1F.
What is the InChIKey of N'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide?
The InChIKey is VCUKXHQJGSGBRK-GLTWAVILSA-N. The full InChI is InChI=1S/C26H38FN5S/c1-20(14-15-31-21(2)32-22-10-6-5-7-11-22)26(33-19-18-30-17-16-28-3)25(29-4)23-12-8-9-13-24(23)27/h8-9,12-15,22,28,30H,1,4-7,10-11,16-19H2,2-3H3,(H,31,32)/b15-14-,26-25-.
What are the key properties of N'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide?
N'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide has a molecular weight of 471.69 g/mol, XLogP of 5.15, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N-[(1Z,4Z)-5-(2-fluorophenyl)-4-[2-[2-(methylamino)ethylamino]ethylsulfanyl]-3-methylidene-5-(methylideneamino)penta-1,4-dienyl]ethanimidamide is sourced from PubChem (CID 143376555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).