methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate

C26H38N4S2 — CID 137436480

IUPACmethyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate
SMILESCS/C(=N\CCCCC/N=C(/Nc1c(C)ccc(C)c1C)SC)Nc1c(C)cccc1C
InChIInChI=1S/C26H38N4S2/c1-18-14-15-21(4)24(22(18)5)30-26(32-7)28-17-10-8-9-16-27-25(31-6)29-23-19(2)12-11-13-20(23)3/h11-15H,8-10,16-17H2,1-7H3,(H,27,29)(H,28,30)
InChIKeyIPFPAZFTUPOMPE-UHFFFAOYSA-N
MW470.75 g/mol
LogP7.36
Rot. Bonds8

About methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate

methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate (PubChem CID 137436480) has the molecular formula C26H38N4S2 and a molecular weight of 470.75 g/mol. Its IUPAC name is methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate
PubChem CID137436480
Molecular FormulaC26H38N4S2
Molecular Weight470.75 g/mol
Exact Mass470.25
IUPAC Namemethyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate
SMILESCS/C(=N\CCCCC/N=C(/Nc1c(C)ccc(C)c1C)SC)Nc1c(C)cccc1C
InChIInChI=1S/C26H38N4S2/c1-18-14-15-21(4)24(22(18)5)30-26(32-7)28-17-10-8-9-16-27-25(31-6)29-23-19(2)12-11-13-20(23)3/h11-15H,8-10,16-17H2,1-7H3,(H,27,29)(H,28,30)
InChIKeyIPFPAZFTUPOMPE-UHFFFAOYSA-N
XLogP7.36
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate?
The IUPAC name of methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate (CID 137436480) is methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate.
What is the SMILES notation for methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate?
The canonical SMILES for methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate is CS/C(=N\CCCCC/N=C(/Nc1c(C)ccc(C)c1C)SC)Nc1c(C)cccc1C.
What is the InChIKey of methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate?
The InChIKey is IPFPAZFTUPOMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4S2/c1-18-14-15-21(4)24(22(18)5)30-26(32-7)28-17-10-8-9-16-27-25(31-6)29-23-19(2)12-11-13-20(23)3/h11-15H,8-10,16-17H2,1-7H3,(H,27,29)(H,28,30).
What are the key properties of methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate?
methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate has a molecular weight of 470.75 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate is sourced from PubChem (CID 137436480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).