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'}

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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).