ethyl N-(2-methylpropoxycarbothioyl)carbamate

C8H15NO3S — CID 3034440

IUPACethyl N-(2-methylpropoxycarbothioyl)carbamate
SMILESCCOC(=O)NC(=S)OCC(C)C
InChIInChI=1S/C8H15NO3S/c1-4-11-7(10)9-8(13)12-5-6(2)3/h6H,4-5H2,1-3H3,(H,9,10,13)
InChIKeyXNMRLZYOSGDPRB-UHFFFAOYSA-N
MW205.28 g/mol
LogP1.69
Rot. Bonds3

About ethyl N-(2-methylpropoxycarbothioyl)carbamate

ethyl N-(2-methylpropoxycarbothioyl)carbamate (PubChem CID 3034440) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is ethyl N-(2-methylpropoxycarbothioyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2-methylpropoxycarbothioyl)carbamate
PubChem CID3034440
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Nameethyl N-(2-methylpropoxycarbothioyl)carbamate
SMILESCCOC(=O)NC(=S)OCC(C)C
InChIInChI=1S/C8H15NO3S/c1-4-11-7(10)9-8(13)12-5-6(2)3/h6H,4-5H2,1-3H3,(H,9,10,13)
InChIKeyXNMRLZYOSGDPRB-UHFFFAOYSA-N
XLogP1.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl N-(2-methylpropoxycarbothioyl)carbamate?
The IUPAC name of ethyl N-(2-methylpropoxycarbothioyl)carbamate (CID 3034440) is ethyl N-(2-methylpropoxycarbothioyl)carbamate.
What is the SMILES notation for ethyl N-(2-methylpropoxycarbothioyl)carbamate?
The canonical SMILES for ethyl N-(2-methylpropoxycarbothioyl)carbamate is CCOC(=O)NC(=S)OCC(C)C.
What is the InChIKey of ethyl N-(2-methylpropoxycarbothioyl)carbamate?
The InChIKey is XNMRLZYOSGDPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-4-11-7(10)9-8(13)12-5-6(2)3/h6H,4-5H2,1-3H3,(H,9,10,13).
What are the key properties of ethyl N-(2-methylpropoxycarbothioyl)carbamate?
ethyl N-(2-methylpropoxycarbothioyl)carbamate has a molecular weight of 205.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-methylpropoxycarbothioyl)carbamate is sourced from PubChem (CID 3034440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).