O-butan-2-yl N-ethylcarbamothioate

C7H15NOS — CID 3037430

IUPACO-butan-2-yl N-ethylcarbamothioate
SMILESCCNC(=S)OC(C)CC
InChIInChI=1S/C7H15NOS/c1-4-6(3)9-7(10)8-5-2/h6H,4-5H2,1-3H3,(H,8,10)
InChIKeyATOJBHJWQMBYMX-UHFFFAOYSA-N
MW161.27 g/mol
LogP1.70
Rot. Bonds3

About O-butan-2-yl N-ethylcarbamothioate

O-butan-2-yl N-ethylcarbamothioate (PubChem CID 3037430) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is O-butan-2-yl N-ethylcarbamothioate.

Molecular Properties

Compound NameO-butan-2-yl N-ethylcarbamothioate
PubChem CID3037430
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC NameO-butan-2-yl N-ethylcarbamothioate
SMILESCCNC(=S)OC(C)CC
InChIInChI=1S/C7H15NOS/c1-4-6(3)9-7(10)8-5-2/h6H,4-5H2,1-3H3,(H,8,10)
InChIKeyATOJBHJWQMBYMX-UHFFFAOYSA-N
XLogP1.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-butan-2-yl N-ethylcarbamothioate?
The IUPAC name of O-butan-2-yl N-ethylcarbamothioate (CID 3037430) is O-butan-2-yl N-ethylcarbamothioate.
What is the SMILES notation for O-butan-2-yl N-ethylcarbamothioate?
The canonical SMILES for O-butan-2-yl N-ethylcarbamothioate is CCNC(=S)OC(C)CC.
What is the InChIKey of O-butan-2-yl N-ethylcarbamothioate?
The InChIKey is ATOJBHJWQMBYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS/c1-4-6(3)9-7(10)8-5-2/h6H,4-5H2,1-3H3,(H,8,10).
What are the key properties of O-butan-2-yl N-ethylcarbamothioate?
O-butan-2-yl N-ethylcarbamothioate has a molecular weight of 161.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-butan-2-yl N-ethylcarbamothioate is sourced from PubChem (CID 3037430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).