2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide

C17H33NO2S — CID 20511400

IUPAC2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide
SMILESCCCCCCCCCCCCC1(C(=S)NCCO)CO1
InChIInChI=1S/C17H33NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-17(15-20-17)16(21)18-13-14-19/h19H,2-15H2,1H3,(H,18,21)
InChIKeyIGECZTUADUFJCJ-UHFFFAOYSA-N
MW315.52 g/mol
LogP3.98
Rot. Bonds14

About 2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide

2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide (PubChem CID 20511400) has the molecular formula C17H33NO2S and a molecular weight of 315.52 g/mol. Its IUPAC name is 2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide.

Molecular Properties

Compound Name2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide
PubChem CID20511400
Molecular FormulaC17H33NO2S
Molecular Weight315.52 g/mol
Exact Mass315.22
IUPAC Name2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide
SMILESCCCCCCCCCCCCC1(C(=S)NCCO)CO1
InChIInChI=1S/C17H33NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-17(15-20-17)16(21)18-13-14-19/h19H,2-15H2,1H3,(H,18,21)
InChIKeyIGECZTUADUFJCJ-UHFFFAOYSA-N
XLogP3.98
TPSA44.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-3-(2-hydroxyethyl)thiourea
CID 3473158
2-hexyloxirane-2-carboxylate
CID 18406129
S-methyl 2-tetradecyloxirane-2-carbothioate
CID 20511387
[(2S)-2-tetradecyloxiran-2-yl]methanol
CID 11032940
[(2S)-2-octyloxiran-2-yl]methanol
CID 11041465
2-hexadecyl-2-tetradecyloxirane
CID 71421731
7-(2-decyl-1,3-dioxolan-2-yl)heptan-1-ol
CID 10359175
2-icosyl-2-methyloxirane
CID 87753382
2-methyl-2-nonadecyloxirane
CID 87754306
2-hexadecyl-2-methyloxirane
CID 87444144
[5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol
CID 10961485
methyl 2-butyloxirane-2-carboxylate
CID 18471262

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide?
The IUPAC name of 2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide (CID 20511400) is 2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide.
What is the SMILES notation for 2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide?
The canonical SMILES for 2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide is CCCCCCCCCCCCC1(C(=S)NCCO)CO1.
What is the InChIKey of 2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide?
The InChIKey is IGECZTUADUFJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-17(15-20-17)16(21)18-13-14-19/h19H,2-15H2,1H3,(H,18,21).
What are the key properties of 2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide?
2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide has a molecular weight of 315.52 g/mol, XLogP of 3.98, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide is sourced from PubChem (CID 20511400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).