1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide

C34H46N8O2S2 — CID 11845318

IUPAC1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1ccc(SCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)ccc3SCCN=C(N)N)c2)c1
InChIInChI=1S/C34H46N8O2S2/c1-33(2,3)23-10-12-27(45-16-14-39-31(35)36)25(19-23)41-29(43)21-8-7-9-22(18-21)30(44)42-26-20-24(34(4,5)6)11-13-28(26)46-17-15-40-32(37)38/h7-13,18-20H,14-17H2,1-6H3,(H,41,43)(H,42,44)(H4,35,36,39)(H4,37,38,40)
InChIKeyGWYIZLNQTKOBLJ-UHFFFAOYSA-N
MW662.93 g/mol
LogP5.52
Rot. Bonds12

About 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 11845318) has the molecular formula C34H46N8O2S2 and a molecular weight of 662.93 g/mol. Its IUPAC name is 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID11845318
Molecular FormulaC34H46N8O2S2
Molecular Weight662.93 g/mol
Exact Mass662.32
IUPAC Name1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1ccc(SCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)ccc3SCCN=C(N)N)c2)c1
InChIInChI=1S/C34H46N8O2S2/c1-33(2,3)23-10-12-27(45-16-14-39-31(35)36)25(19-23)41-29(43)21-8-7-9-22(18-21)30(44)42-26-20-24(34(4,5)6)11-13-28(26)46-17-15-40-32(37)38/h7-13,18-20H,14-17H2,1-6H3,(H,41,43)(H,42,44)(H4,35,36,39)(H4,37,38,40)
InChIKeyGWYIZLNQTKOBLJ-UHFFFAOYSA-N
XLogP5.52
TPSA187.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.93
LogP ≤ 55.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide (CID 11845318) is 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide is CC(C)(C)c1ccc(SCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)ccc3SCCN=C(N)N)c2)c1.
What is the InChIKey of 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is GWYIZLNQTKOBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N8O2S2/c1-33(2,3)23-10-12-27(45-16-14-39-31(35)36)25(19-23)41-29(43)21-8-7-9-22(18-21)30(44)42-26-20-24(34(4,5)6)11-13-28(26)46-17-15-40-32(37)38/h7-13,18-20H,14-17H2,1-6H3,(H,41,43)(H,42,44)(H4,35,36,39)(H4,37,38,40).
What are the key properties of 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 662.93 g/mol, XLogP of 5.52, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11845318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).