O-butyl N-methylcarbamothioate

C6H13NOS — CID 3034189

IUPACO-butyl N-methylcarbamothioate
SMILESCCCCOC(=S)NC
InChIInChI=1S/C6H13NOS/c1-3-4-5-8-6(9)7-2/h3-5H2,1-2H3,(H,7,9)
InChIKeyDJFNWCMRLYVRNG-UHFFFAOYSA-N
MW147.24 g/mol
LogP1.31
Rot. Bonds3

About O-butyl N-methylcarbamothioate

O-butyl N-methylcarbamothioate (PubChem CID 3034189) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is O-butyl N-methylcarbamothioate.

Molecular Properties

Compound NameO-butyl N-methylcarbamothioate
PubChem CID3034189
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC NameO-butyl N-methylcarbamothioate
SMILESCCCCOC(=S)NC
InChIInChI=1S/C6H13NOS/c1-3-4-5-8-6(9)7-2/h3-5H2,1-2H3,(H,7,9)
InChIKeyDJFNWCMRLYVRNG-UHFFFAOYSA-N
XLogP1.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-butyl N-methylcarbamothioate?
The IUPAC name of O-butyl N-methylcarbamothioate (CID 3034189) is O-butyl N-methylcarbamothioate.
What is the SMILES notation for O-butyl N-methylcarbamothioate?
The canonical SMILES for O-butyl N-methylcarbamothioate is CCCCOC(=S)NC.
What is the InChIKey of O-butyl N-methylcarbamothioate?
The InChIKey is DJFNWCMRLYVRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-3-4-5-8-6(9)7-2/h3-5H2,1-2H3,(H,7,9).
What are the key properties of O-butyl N-methylcarbamothioate?
O-butyl N-methylcarbamothioate has a molecular weight of 147.24 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl N-methylcarbamothioate is sourced from PubChem (CID 3034189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).