O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate

C8H15NO2S2 — CID 13494854

IUPACO-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate
SMILESCCOC(=S)NC(=S)OCC(C)C
InChIInChI=1S/C8H15NO2S2/c1-4-10-7(12)9-8(13)11-5-6(2)3/h6H,4-5H2,1-3H3,(H,9,12,13)
InChIKeyMTBJOZTWZCQNJH-UHFFFAOYSA-N
MW221.35 g/mol
LogP1.85
Rot. Bonds3

About O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate

O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate (PubChem CID 13494854) has the molecular formula C8H15NO2S2 and a molecular weight of 221.35 g/mol. Its IUPAC name is O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate.

Molecular Properties

Compound NameO-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate
PubChem CID13494854
Molecular FormulaC8H15NO2S2
Molecular Weight221.35 g/mol
Exact Mass221.05
IUPAC NameO-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate
SMILESCCOC(=S)NC(=S)OCC(C)C
InChIInChI=1S/C8H15NO2S2/c1-4-10-7(12)9-8(13)11-5-6(2)3/h6H,4-5H2,1-3H3,(H,9,12,13)
InChIKeyMTBJOZTWZCQNJH-UHFFFAOYSA-N
XLogP1.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(2-methylpropoxycarbothioyl)carbamate
CID 3034440
butyl N-(2-methylpropoxycarbothioyl)carbamate
CID 22234880
O-ethyl N-carbamoylcarbamothioate
CID 54333945
cobalt;2-methylpropoxymethanedithioic acid
CID 175412800
3-methoxy-4-(2-methylpropoxy)hex-3-ene
CID 123264499
O-ethyl N-prop-2-enoylcarbamothioate
CID 91430056
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
O-ethyl N-thiophosphorosocarbamothioate
CID 88618781
O-ethyl N-ethylcarbamothioate;silver
CID 166748918
butan-1-amine;2-methylpropoxymethanedithioic acid
CID 175597383
2-methylpropyl N-ethoxycarbonyliminocarbamate
CID 140646450
2-methylpropyl N-ethoxycarbamate
CID 115575426

Frequently Asked Questions

What is the IUPAC name of O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate?
The IUPAC name of O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate (CID 13494854) is O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate.
What is the SMILES notation for O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate?
The canonical SMILES for O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate is CCOC(=S)NC(=S)OCC(C)C.
What is the InChIKey of O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate?
The InChIKey is MTBJOZTWZCQNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S2/c1-4-10-7(12)9-8(13)11-5-6(2)3/h6H,4-5H2,1-3H3,(H,9,12,13).
What are the key properties of O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate?
O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate has a molecular weight of 221.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate is sourced from PubChem (CID 13494854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).