O-propan-2-yl N-ethylcarbamothioate

C6H13NOS — CID 3032295

IUPACO-propan-2-yl N-ethylcarbamothioate
SMILESCCNC(=S)OC(C)C
InChIInChI=1S/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9)
InChIKeyKIACEOHPIRTHMI-UHFFFAOYSA-N
MW147.24 g/mol
LogP1.31
Rot. Bonds2

About O-propan-2-yl N-ethylcarbamothioate

O-propan-2-yl N-ethylcarbamothioate (PubChem CID 3032295) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is O-propan-2-yl N-ethylcarbamothioate.

Molecular Properties

Compound NameO-propan-2-yl N-ethylcarbamothioate
PubChem CID3032295
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC NameO-propan-2-yl N-ethylcarbamothioate
SMILESCCNC(=S)OC(C)C
InChIInChI=1S/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9)
InChIKeyKIACEOHPIRTHMI-UHFFFAOYSA-N
XLogP1.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl N-ethylcarbamothioate?
The IUPAC name of O-propan-2-yl N-ethylcarbamothioate (CID 3032295) is O-propan-2-yl N-ethylcarbamothioate.
What is the SMILES notation for O-propan-2-yl N-ethylcarbamothioate?
The canonical SMILES for O-propan-2-yl N-ethylcarbamothioate is CCNC(=S)OC(C)C.
What is the InChIKey of O-propan-2-yl N-ethylcarbamothioate?
The InChIKey is KIACEOHPIRTHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9).
What are the key properties of O-propan-2-yl N-ethylcarbamothioate?
O-propan-2-yl N-ethylcarbamothioate has a molecular weight of 147.24 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl N-ethylcarbamothioate is sourced from PubChem (CID 3032295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).