S-ethyl N,N-dipropylcarbamothioate

C9H19NOS — CID 12968

IUPACS-ethyl N,N-dipropylcarbamothioate
SMILESCCCN(CCC)C(=O)SCC
InChIInChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3
InChIKeyGUVLYNGULCJVDO-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.98
Rot. Bonds5

About S-ethyl N,N-dipropylcarbamothioate

S-ethyl N,N-dipropylcarbamothioate (PubChem CID 12968) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is S-ethyl N,N-dipropylcarbamothioate.

Molecular Properties

Compound NameS-ethyl N,N-dipropylcarbamothioate
PubChem CID12968
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC NameS-ethyl N,N-dipropylcarbamothioate
SMILESCCCN(CCC)C(=O)SCC
InChIInChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3
InChIKeyGUVLYNGULCJVDO-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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl N,N-dipropylcarbamothioate?
The IUPAC name of S-ethyl N,N-dipropylcarbamothioate (CID 12968) is S-ethyl N,N-dipropylcarbamothioate.
What is the SMILES notation for S-ethyl N,N-dipropylcarbamothioate?
The canonical SMILES for S-ethyl N,N-dipropylcarbamothioate is CCCN(CCC)C(=O)SCC.
What is the InChIKey of S-ethyl N,N-dipropylcarbamothioate?
The InChIKey is GUVLYNGULCJVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3.
What are the key properties of S-ethyl N,N-dipropylcarbamothioate?
S-ethyl N,N-dipropylcarbamothioate 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-ethyl N,N-dipropylcarbamothioate is sourced from PubChem (CID 12968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).