(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide

C15H30N2O4S — CID 134155281

IUPAC(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide
SMILESCCCCCCCCNC(=S)N1[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C15H30N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-11(9-18)13(20)14(21)12(17)10-19/h11-14,18-21H,2-10H2,1H3,(H,16,22)/t11-,12-,13-,14-/m0/s1
InChIKeyXNRSYFIJRFLOFG-XUXIUFHCSA-N
MW334.48 g/mol
LogP-0.02
Rot. Bonds9

About (2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide

(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide (PubChem CID 134155281) has the molecular formula C15H30N2O4S and a molecular weight of 334.48 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide
PubChem CID134155281
Molecular FormulaC15H30N2O4S
Molecular Weight334.48 g/mol
Exact Mass334.19
IUPAC Name(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide
SMILESCCCCCCCCNC(=S)N1[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C15H30N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-11(9-18)13(20)14(21)12(17)10-19/h11-14,18-21H,2-10H2,1H3,(H,16,22)/t11-,12-,13-,14-/m0/s1
InChIKeyXNRSYFIJRFLOFG-XUXIUFHCSA-N
XLogP-0.02
TPSA96.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide with MolForge

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Related Compounds

2,6-dimethyl-N-octylpiperidine-1-carbothioamide
CID 3437179
(2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide
CID 98157750
N,N'-didodecylheptanedithioamide
CID 23451988
N-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
CID 134148690
(2S,3S,4S,5S)-2,5-bis(hydroxymethyl)-1-nonylpyrrolidine-3,4-diol
CID 46200068
(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol
CID 10364555
(2R,3R,4S,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)-N-pentylpyrrolidine-2-carboxamide
CID 71485920
O-methyl N-octadecylcarbamothioate
CID 3568843
1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 75151866
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
O-butyl N-octylcarbamothioate
CID 3037485
1-butyl-3-heptylthiourea
CID 19650868

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide?
The IUPAC name of (2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide (CID 134155281) is (2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide.
What is the SMILES notation for (2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide?
The canonical SMILES for (2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide is CCCCCCCCNC(=S)N1[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1CO.
What is the InChIKey of (2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide?
The InChIKey is XNRSYFIJRFLOFG-XUXIUFHCSA-N. The full InChI is InChI=1S/C15H30N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-11(9-18)13(20)14(21)12(17)10-19/h11-14,18-21H,2-10H2,1H3,(H,16,22)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide?
(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide has a molecular weight of 334.48 g/mol, XLogP of -0.02, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-N-octylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 134155281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).