methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate

C20H26N4S2 — CID 137436477

IUPACmethyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate
SMILESCS/C(=N\c1c(C)cccc1C)NN/C(=N/c1c(C)cccc1C)SC
InChIInChI=1S/C20H26N4S2/c1-13-9-7-10-14(2)17(13)21-19(25-5)23-24-20(26-6)22-18-15(3)11-8-12-16(18)4/h7-12H,1-6H3,(H,21,23)(H,22,24)
InChIKeyGNDUHYNVWLVSKE-UHFFFAOYSA-N
MW386.59 g/mol
LogP5.42
Rot. Bonds2

About methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate

methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate (PubChem CID 137436477) has the molecular formula C20H26N4S2 and a molecular weight of 386.59 g/mol. Its IUPAC name is methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate
PubChem CID137436477
Molecular FormulaC20H26N4S2
Molecular Weight386.59 g/mol
Exact Mass386.16
IUPAC Namemethyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate
SMILESCS/C(=N\c1c(C)cccc1C)NN/C(=N/c1c(C)cccc1C)SC
InChIInChI=1S/C20H26N4S2/c1-13-9-7-10-14(2)17(13)21-19(25-5)23-24-20(26-6)22-18-15(3)11-8-12-16(18)4/h7-12H,1-6H3,(H,21,23)(H,22,24)
InChIKeyGNDUHYNVWLVSKE-UHFFFAOYSA-N
XLogP5.42
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.59
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate?
The IUPAC name of methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate (CID 137436477) is methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate.
What is the SMILES notation for methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate?
The canonical SMILES for methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate is CS/C(=N\c1c(C)cccc1C)NN/C(=N/c1c(C)cccc1C)SC.
What is the InChIKey of methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate?
The InChIKey is GNDUHYNVWLVSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S2/c1-13-9-7-10-14(2)17(13)21-19(25-5)23-24-20(26-6)22-18-15(3)11-8-12-16(18)4/h7-12H,1-6H3,(H,21,23)(H,22,24).
What are the key properties of methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate?
methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate has a molecular weight of 386.59 g/mol, XLogP of 5.42, 2 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-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate is sourced from PubChem (CID 137436477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).