propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate

C14H22N2S — CID 2725131

IUPACpropyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate
SMILESCCCS/C(=N\CC)Nc1c(C)cccc1C
InChIInChI=1S/C14H22N2S/c1-5-10-17-14(15-6-2)16-13-11(3)8-7-9-12(13)4/h7-9H,5-6,10H2,1-4H3,(H,15,16)
InChIKeyMFMUIEJANYQMOX-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.23
Rot. Bonds4

About propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate

propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate (PubChem CID 2725131) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate.

Molecular Properties

Compound Namepropyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate
PubChem CID2725131
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Namepropyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate
SMILESCCCS/C(=N\CC)Nc1c(C)cccc1C
InChIInChI=1S/C14H22N2S/c1-5-10-17-14(15-6-2)16-13-11(3)8-7-9-12(13)4/h7-9H,5-6,10H2,1-4H3,(H,15,16)
InChIKeyMFMUIEJANYQMOX-UHFFFAOYSA-N
XLogP4.23
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
1-(2,6-dimethylphenyl)-2-ethylguanidine
CID 62378906
methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate
CID 137436480
1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea
CID 13023382
(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine
CID 20543690
methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate
CID 2804506
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
N-(2,6-dimethylphenyl)-3-(propylamino)propanamide
CID 59981693
N'-(2,6-dimethylphenyl)-N-propylbutanediamide
CID 71979821
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001

Frequently Asked Questions

What is the IUPAC name of propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate?
The IUPAC name of propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate (CID 2725131) is propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate.
What is the SMILES notation for propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate?
The canonical SMILES for propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate is CCCS/C(=N\CC)Nc1c(C)cccc1C.
What is the InChIKey of propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate?
The InChIKey is MFMUIEJANYQMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-5-10-17-14(15-6-2)16-13-11(3)8-7-9-12(13)4/h7-9H,5-6,10H2,1-4H3,(H,15,16).
What are the key properties of propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate?
propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate has a molecular weight of 250.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate is sourced from PubChem (CID 2725131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).