(2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate

C15H24N2S — CID 2803020

IUPAC(2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C15H24N2S/c1-7-17-15(16)18-8-14-12(5)10(3)9(2)11(4)13(14)6/h7-8H2,1-6H3,(H2,16,17)
InChIKeyQIIGOOSCJMJJFA-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.80
Rot. Bonds3

About (2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate

(2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate (PubChem CID 2803020) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is (2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate.

Molecular Properties

Compound Name(2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate
PubChem CID2803020
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name(2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C15H24N2S/c1-7-17-15(16)18-8-14-12(5)10(3)9(2)11(4)13(14)6/h7-8H2,1-6H3,(H2,16,17)
InChIKeyQIIGOOSCJMJJFA-UHFFFAOYSA-N
XLogP3.80
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.80
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 (2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate?
The IUPAC name of (2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate (CID 2803020) is (2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate.
What is the SMILES notation for (2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate?
The canonical SMILES for (2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate is CC/N=C(\N)SCc1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of (2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate?
The InChIKey is QIIGOOSCJMJJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-7-17-15(16)18-8-14-12(5)10(3)9(2)11(4)13(14)6/h7-8H2,1-6H3,(H2,16,17).
What are the key properties of (2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate?
(2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate has a molecular weight of 264.44 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate is sourced from PubChem (CID 2803020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).