1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea

C39H75N5O12S — CID 102174509

IUPAC1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea
SMILESCCCCCCCCCCc1cn(CCOCCOCCOCCOCCOCCOCCNC(=S)NCCCCCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C39H75N5O12S/c1-2-3-4-5-6-7-8-11-14-33-31-44(43-42-33)17-20-50-22-24-52-26-28-54-30-29-53-27-25-51-23-21-49-19-16-41-39(57)40-15-12-9-10-13-18-55-38-37(48)36(47)35(46)34(32-45)56-38/h31,34-38,45-48H,2-30,32H2,1H3,(H2,40,41,57)/t34-,35-,36+,37+,38+/m1/s1
InChIKeyPSUGKGJLOZMLTB-DSVGPAFQSA-N
MW838.12 g/mol
LogP1.90
Rot. Bonds39

About 1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea

1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea (PubChem CID 102174509) has the molecular formula C39H75N5O12S and a molecular weight of 838.12 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea.

Molecular Properties

Compound Name1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea
PubChem CID102174509
Molecular FormulaC39H75N5O12S
Molecular Weight838.12 g/mol
Exact Mass837.51
IUPAC Name1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea
SMILESCCCCCCCCCCc1cn(CCOCCOCCOCCOCCOCCOCCNC(=S)NCCCCCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C39H75N5O12S/c1-2-3-4-5-6-7-8-11-14-33-31-44(43-42-33)17-20-50-22-24-52-26-28-54-30-29-53-27-25-51-23-21-49-19-16-41-39(57)40-15-12-9-10-13-18-55-38-37(48)36(47)35(46)34(32-45)56-38/h31,34-38,45-48H,2-30,32H2,1H3,(H2,40,41,57)/t34-,35-,36+,37+,38+/m1/s1
InChIKeyPSUGKGJLOZMLTB-DSVGPAFQSA-N
XLogP1.90
TPSA209.53 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.12
LogP ≤ 51.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea with MolForge

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Related Compounds

(2S,3S,4S,5S,6R)-2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139212609
N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide
CID 102399262
2-[7-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118261181
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 172897738
(2S,3R,4S,5S,6S)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 23657810
(2R,3R,4S,5R,6R)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10386520
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-pentadecoxyoxane-3,4,5-triol
CID 68555640
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea?
The IUPAC name of 1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea (CID 102174509) is 1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea.
What is the SMILES notation for 1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea?
The canonical SMILES for 1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea is CCCCCCCCCCc1cn(CCOCCOCCOCCOCCOCCOCCNC(=S)NCCCCCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1.
What is the InChIKey of 1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea?
The InChIKey is PSUGKGJLOZMLTB-DSVGPAFQSA-N. The full InChI is InChI=1S/C39H75N5O12S/c1-2-3-4-5-6-7-8-11-14-33-31-44(43-42-33)17-20-50-22-24-52-26-28-54-30-29-53-27-25-51-23-21-49-19-16-41-39(57)40-15-12-9-10-13-18-55-38-37(48)36(47)35(46)34(32-45)56-38/h31,34-38,45-48H,2-30,32H2,1H3,(H2,40,41,57)/t34-,35-,36+,37+,38+/m1/s1.
What are the key properties of 1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea?
1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea has a molecular weight of 838.12 g/mol, XLogP of 1.90, 39 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-[2-[2-[2-(4-decyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]thiourea is sourced from PubChem (CID 102174509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).