S-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate

C14H21NOS2 — CID 54754277

IUPACS-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate
SMILESCc1cccc(C)c1N(C)C(=O)SSC(C)(C)C
InChIInChI=1S/C14H21NOS2/c1-10-8-7-9-11(2)12(10)15(6)13(16)17-18-14(3,4)5/h7-9H,1-6H3
InChIKeyPZHAWUGWYKTKKR-UHFFFAOYSA-N
MW283.46 g/mol
LogP5.04
Rot. Bonds2

About S-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate

S-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate (PubChem CID 54754277) has the molecular formula C14H21NOS2 and a molecular weight of 283.46 g/mol. Its IUPAC name is S-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate.

Molecular Properties

Compound NameS-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate
PubChem CID54754277
Molecular FormulaC14H21NOS2
Molecular Weight283.46 g/mol
Exact Mass283.11
IUPAC NameS-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate
SMILESCc1cccc(C)c1N(C)C(=O)SSC(C)(C)C
InChIInChI=1S/C14H21NOS2/c1-10-8-7-9-11(2)12(10)15(6)13(16)17-18-14(3,4)5/h7-9H,1-6H3
InChIKeyPZHAWUGWYKTKKR-UHFFFAOYSA-N
XLogP5.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate?
The IUPAC name of S-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate (CID 54754277) is S-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate.
What is the SMILES notation for S-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate?
The canonical SMILES for S-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate is Cc1cccc(C)c1N(C)C(=O)SSC(C)(C)C.
What is the InChIKey of S-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate?
The InChIKey is PZHAWUGWYKTKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS2/c1-10-8-7-9-11(2)12(10)15(6)13(16)17-18-14(3,4)5/h7-9H,1-6H3.
What are the key properties of S-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate?
S-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate has a molecular weight of 283.46 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butylsulfanyl N-(2,6-dimethylphenyl)-N-methylcarbamothioate is sourced from PubChem (CID 54754277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).