N-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate

C27H40N4S — CID 176545252

IUPACN-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate
SMILESCC(C)(C)CN=C=NCc1ccccc1.CS/C(=N\Cc1ccccc1)NCC(C)(C)C
InChIInChI=1S/C14H22N2S.C13H18N2/c1-14(2,3)11-16-13(17-4)15-10-12-8-6-5-7-9-12;1-13(2,3)10-15-11-14-9-12-7-5-4-6-8-12/h5-9H,10-11H2,1-4H3,(H,15,16);4-8H,9-10H2,1-3H3
InChIKeyIJIVSNBEPZPBII-UHFFFAOYSA-N
MW452.71 g/mol
LogP6.95
Rot. Bonds6

About N-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate

N-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate (PubChem CID 176545252) has the molecular formula C27H40N4S and a molecular weight of 452.71 g/mol. Its IUPAC name is N-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate.

Molecular Properties

Compound NameN-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate
PubChem CID176545252
Molecular FormulaC27H40N4S
Molecular Weight452.71 g/mol
Exact Mass452.30
IUPAC NameN-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate
SMILESCC(C)(C)CN=C=NCc1ccccc1.CS/C(=N\Cc1ccccc1)NCC(C)(C)C
InChIInChI=1S/C14H22N2S.C13H18N2/c1-14(2,3)11-16-13(17-4)15-10-12-8-6-5-7-9-12;1-13(2,3)10-15-11-14-9-12-7-5-4-6-8-12/h5-9H,10-11H2,1-4H3,(H,15,16);4-8H,9-10H2,1-3H3
InChIKeyIJIVSNBEPZPBII-UHFFFAOYSA-N
XLogP6.95
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate?
The IUPAC name of N-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate (CID 176545252) is N-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate.
What is the SMILES notation for N-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate?
The canonical SMILES for N-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate is CC(C)(C)CN=C=NCc1ccccc1.CS/C(=N\Cc1ccccc1)NCC(C)(C)C.
What is the InChIKey of N-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate?
The InChIKey is IJIVSNBEPZPBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S.C13H18N2/c1-14(2,3)11-16-13(17-4)15-10-12-8-6-5-7-9-12;1-13(2,3)10-15-11-14-9-12-7-5-4-6-8-12/h5-9H,10-11H2,1-4H3,(H,15,16);4-8H,9-10H2,1-3H3.
What are the key properties of N-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate?
N-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate has a molecular weight of 452.71 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-(2,2-dimethylpropyl)methanediimine;methyl N'-benzyl-N-(2,2-dimethylpropyl)carbamimidothioate is sourced from PubChem (CID 176545252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).