S-butyl N,N-diethylcarbamothioate

C9H19NOS — CID 14926966

IUPACS-butyl N,N-diethylcarbamothioate
SMILESCCCCSC(=O)N(CC)CC
InChIInChI=1S/C9H19NOS/c1-4-7-8-12-9(11)10(5-2)6-3/h4-8H2,1-3H3
InChIKeyLSBQREWKEAYTRU-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.98
Rot. Bonds5

About S-butyl N,N-diethylcarbamothioate

S-butyl N,N-diethylcarbamothioate (PubChem CID 14926966) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is S-butyl N,N-diethylcarbamothioate.

Molecular Properties

Compound NameS-butyl N,N-diethylcarbamothioate
PubChem CID14926966
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC NameS-butyl N,N-diethylcarbamothioate
SMILESCCCCSC(=O)N(CC)CC
InChIInChI=1S/C9H19NOS/c1-4-7-8-12-9(11)10(5-2)6-3/h4-8H2,1-3H3
InChIKeyLSBQREWKEAYTRU-UHFFFAOYSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-butyl N,N-diethylcarbamothioate?
The IUPAC name of S-butyl N,N-diethylcarbamothioate (CID 14926966) is S-butyl N,N-diethylcarbamothioate.
What is the SMILES notation for S-butyl N,N-diethylcarbamothioate?
The canonical SMILES for S-butyl N,N-diethylcarbamothioate is CCCCSC(=O)N(CC)CC.
What is the InChIKey of S-butyl N,N-diethylcarbamothioate?
The InChIKey is LSBQREWKEAYTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-4-7-8-12-9(11)10(5-2)6-3/h4-8H2,1-3H3.
What are the key properties of S-butyl N,N-diethylcarbamothioate?
S-butyl N,N-diethylcarbamothioate has a molecular weight of 189.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl N,N-diethylcarbamothioate is sourced from PubChem (CID 14926966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).