methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate

C14H22N2OS — CID 2804506

IUPACmethyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate
SMILESCS/C(=N\C(C)(C)CO)Nc1c(C)cccc1C
InChIInChI=1S/C14H22N2OS/c1-10-7-6-8-11(2)12(10)15-13(18-5)16-14(3,4)9-17/h6-8,17H,9H2,1-5H3,(H,15,16)
InChIKeyYSUYBCCGAFHBNU-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.21
Rot. Bonds3

About methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate

methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate (PubChem CID 2804506) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate
PubChem CID2804506
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Namemethyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate
SMILESCS/C(=N\C(C)(C)CO)Nc1c(C)cccc1C
InChIInChI=1S/C14H22N2OS/c1-10-7-6-8-11(2)12(10)15-13(18-5)16-14(3,4)9-17/h6-8,17H,9H2,1-5H3,(H,15,16)
InChIKeyYSUYBCCGAFHBNU-UHFFFAOYSA-N
XLogP3.21
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate
CID 134396237
[[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide
CID 2768580
methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate
CID 137436480
N'-tert-butyl-N-(2,6-dimethylphenyl)ethanimidamide
CID 15846259
propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate
CID 2725131
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001
3-(2,6-dimethylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 109035764
3-amino-N-(2,6-dimethylphenyl)-2,2,3-trimethylbutanamide
CID 65264581
methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate
CID 137436477
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178
2,2-bis(2,6-dimethylphenyl)propane-1,3-diol
CID 23292671
N-[3-(2,6-dimethylanilino)-3-oxopropyl]-2,2-dimethylpropanamide
CID 18155095

Frequently Asked Questions

What is the IUPAC name of methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate?
The IUPAC name of methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate (CID 2804506) is methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate.
What is the SMILES notation for methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate?
The canonical SMILES for methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate is CS/C(=N\C(C)(C)CO)Nc1c(C)cccc1C.
What is the InChIKey of methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate?
The InChIKey is YSUYBCCGAFHBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-10-7-6-8-11(2)12(10)15-13(18-5)16-14(3,4)9-17/h6-8,17H,9H2,1-5H3,(H,15,16).
What are the key properties of methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate?
methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate has a molecular weight of 266.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate is sourced from PubChem (CID 2804506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).