methyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate

C11H16N2S — CID 130705429

IUPACmethyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate
SMILESCS/C(N)=N\Cc1ccc(C)cc1C
InChIInChI=1S/C11H16N2S/c1-8-4-5-10(9(2)6-8)7-13-11(12)14-3/h4-6H,7H2,1-3H3,(H2,12,13)
InChIKeyHEBMFKXYFOIWMR-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.48
Rot. Bonds2

About methyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate

methyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate (PubChem CID 130705429) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is methyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate
PubChem CID130705429
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Namemethyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate
SMILESCS/C(N)=N\Cc1ccc(C)cc1C
InChIInChI=1S/C11H16N2S/c1-8-4-5-10(9(2)6-8)7-13-11(12)14-3/h4-6H,7H2,1-3H3,(H2,12,13)
InChIKeyHEBMFKXYFOIWMR-UHFFFAOYSA-N
XLogP2.48
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of methyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate?
The IUPAC name of methyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate (CID 130705429) is methyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate?
The canonical SMILES for methyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate is CS/C(N)=N\Cc1ccc(C)cc1C.
What is the InChIKey of methyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate?
The InChIKey is HEBMFKXYFOIWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-8-4-5-10(9(2)6-8)7-13-11(12)14-3/h4-6H,7H2,1-3H3,(H2,12,13).
What are the key properties of methyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate?
methyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate has a molecular weight of 208.33 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate is sourced from PubChem (CID 130705429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).