pentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate

C31H46N6S2 — CID 170183855

IUPACpentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate
SMILESCCCC(C)S/C(=N\N=C(C(=N\N=C(/SC)N(CC)CC)\c1ccc(C)cc1)/c1ccccc1)N(CC)CC
InChIInChI=1S/C31H46N6S2/c1-9-17-25(7)39-31(37(12-4)13-5)35-33-28(26-18-15-14-16-19-26)29(27-22-20-24(6)21-23-27)32-34-30(38-8)36(10-2)11-3/h14-16,18-23,25H,9-13,17H2,1-8H3/b32-29+,33-28+,34-30-,35-31-
InChIKeyFVQIGSQTMBMDQG-OBWVFLJYSA-N
MW566.89 g/mol
LogP7.78
Rot. Bonds12

About pentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate

pentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate (PubChem CID 170183855) has the molecular formula C31H46N6S2 and a molecular weight of 566.89 g/mol. Its IUPAC name is pentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate.

Molecular Properties

Compound Namepentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate
PubChem CID170183855
Molecular FormulaC31H46N6S2
Molecular Weight566.89 g/mol
Exact Mass566.32
IUPAC Namepentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate
SMILESCCCC(C)S/C(=N\N=C(C(=N\N=C(/SC)N(CC)CC)\c1ccc(C)cc1)/c1ccccc1)N(CC)CC
InChIInChI=1S/C31H46N6S2/c1-9-17-25(7)39-31(37(12-4)13-5)35-33-28(26-18-15-14-16-19-26)29(27-22-20-24(6)21-23-27)32-34-30(38-8)36(10-2)11-3/h14-16,18-23,25H,9-13,17H2,1-8H3/b32-29+,33-28+,34-30-,35-31-
InChIKeyFVQIGSQTMBMDQG-OBWVFLJYSA-N
XLogP7.78
TPSA55.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.89
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate?
The IUPAC name of pentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate (CID 170183855) is pentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate.
What is the SMILES notation for pentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate?
The canonical SMILES for pentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate is CCCC(C)S/C(=N\N=C(C(=N\N=C(/SC)N(CC)CC)\c1ccc(C)cc1)/c1ccccc1)N(CC)CC.
What is the InChIKey of pentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate?
The InChIKey is FVQIGSQTMBMDQG-OBWVFLJYSA-N. The full InChI is InChI=1S/C31H46N6S2/c1-9-17-25(7)39-31(37(12-4)13-5)35-33-28(26-18-15-14-16-19-26)29(27-22-20-24(6)21-23-27)32-34-30(38-8)36(10-2)11-3/h14-16,18-23,25H,9-13,17H2,1-8H3/b32-29+,33-28+,34-30-,35-31-.
What are the key properties of pentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate?
pentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate has a molecular weight of 566.89 g/mol, XLogP of 7.78, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl N'-[(E)-[(2E)-2-[(Z)-[diethylamino(methylsulfanyl)methylidene]hydrazinylidene]-2-(4-methylphenyl)-1-phenylethylidene]amino]-N,N-diethylcarbamimidothioate is sourced from PubChem (CID 170183855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).