3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate

C12H23NO3S2 — CID 58012591

IUPAC3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
SMILESCCN(CC)C(=S)SC(C)(C)C(=O)OCCCO
InChIInChI=1S/C12H23NO3S2/c1-5-13(6-2)11(17)18-12(3,4)10(15)16-9-7-8-14/h14H,5-9H2,1-4H3
InChIKeyTXJBBZDHTCCAPH-UHFFFAOYSA-N
MW293.45 g/mol
LogP2.05
Rot. Bonds7

About 3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate

3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate (PubChem CID 58012591) has the molecular formula C12H23NO3S2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Name3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
PubChem CID58012591
Molecular FormulaC12H23NO3S2
Molecular Weight293.45 g/mol
Exact Mass293.11
IUPAC Name3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate
SMILESCCN(CC)C(=S)SC(C)(C)C(=O)OCCCO
InChIInChI=1S/C12H23NO3S2/c1-5-13(6-2)11(17)18-12(3,4)10(15)16-9-7-8-14/h14H,5-9H2,1-4H3
InChIKeyTXJBBZDHTCCAPH-UHFFFAOYSA-N
XLogP2.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
The IUPAC name of 3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate (CID 58012591) is 3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for 3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
The canonical SMILES for 3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate is CCN(CC)C(=S)SC(C)(C)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
The InChIKey is TXJBBZDHTCCAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S2/c1-5-13(6-2)11(17)18-12(3,4)10(15)16-9-7-8-14/h14H,5-9H2,1-4H3.
What are the key properties of 3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate?
3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate has a molecular weight of 293.45 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 58012591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).