methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate

C14H22N2S — CID 134396237

IUPACmethyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate
SMILESCCCC/N=C(/Nc1c(C)cccc1C)SC
InChIInChI=1S/C14H22N2S/c1-5-6-10-15-14(17-4)16-13-11(2)8-7-9-12(13)3/h7-9H,5-6,10H2,1-4H3,(H,15,16)
InChIKeyIWDYWWVQTZCFBK-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.23
Rot. Bonds4

About methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate

methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate (PubChem CID 134396237) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate
PubChem CID134396237
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Namemethyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate
SMILESCCCC/N=C(/Nc1c(C)cccc1C)SC
InChIInChI=1S/C14H22N2S/c1-5-6-10-15-14(17-4)16-13-11(2)8-7-9-12(13)3/h7-9H,5-6,10H2,1-4H3,(H,15,16)
InChIKeyIWDYWWVQTZCFBK-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-(2,6-dimethylphenyl)-N'-[5-[[methylsulfanyl-(2,3,6-trimethylanilino)methylidene]amino]pentyl]carbamimidothioate
CID 137436480
propyl N-(2,6-dimethylphenyl)-N'-ethylcarbamimidothioate
CID 2725131
methyl N-(2,6-dimethylphenyl)-N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidothioate
CID 2804506
1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea
CID 13023382
(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine
CID 20543690
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
[[(2,6-dimethylanilino)-methylsulfanylmethylidene]amino]methylidene-dimethylazanium iodide
CID 2768580
4-(decanoylamino)-N-(2,6-dimethylphenyl)benzamide
CID 3669912
1-(2,6-dimethylphenyl)-2-ethylguanidine
CID 62378906
2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane
CID 143224779
1-amino-3-(2,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 116512527
hexane;1,2,3-trimethylbenzene
CID 159405289

Frequently Asked Questions

What is the IUPAC name of methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate?
The IUPAC name of methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate (CID 134396237) is methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate?
The canonical SMILES for methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate is CCCC/N=C(/Nc1c(C)cccc1C)SC.
What is the InChIKey of methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate?
The InChIKey is IWDYWWVQTZCFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-5-6-10-15-14(17-4)16-13-11(2)8-7-9-12(13)3/h7-9H,5-6,10H2,1-4H3,(H,15,16).
What are the key properties of methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate?
methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate 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 methyl N'-butyl-N-(2,6-dimethylphenyl)carbamimidothioate is sourced from PubChem (CID 134396237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).