N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide

C19H35N3O4S — CID 157039898

IUPACN-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCN(C(=S)NC2CCCCC2)CC1
InChIInChI=1S/C19H35N3O4S/c23-12-15-17(25)18(26)16(24)11-22(15)10-13-6-8-21(9-7-13)19(27)20-14-4-2-1-3-5-14/h13-18,23-26H,1-12H2,(H,20,27)/t15-,16-,17+,18+/m0/s1
InChIKeyOISCYMAFUJPPLE-WNRNVDISSA-N
MW401.57 g/mol
LogP-0.34
Rot. Bonds4

About N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide

N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide (PubChem CID 157039898) has the molecular formula C19H35N3O4S and a molecular weight of 401.57 g/mol. Its IUPAC name is N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide
PubChem CID157039898
Molecular FormulaC19H35N3O4S
Molecular Weight401.57 g/mol
Exact Mass401.23
IUPAC NameN-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCN(C(=S)NC2CCCCC2)CC1
InChIInChI=1S/C19H35N3O4S/c23-12-15-17(25)18(26)16(24)11-22(15)10-13-6-8-21(9-7-13)19(27)20-14-4-2-1-3-5-14/h13-18,23-26H,1-12H2,(H,20,27)/t15-,16-,17+,18+/m0/s1
InChIKeyOISCYMAFUJPPLE-WNRNVDISSA-N
XLogP-0.34
TPSA99.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide
CID 166834272
cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 157039852
N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide
CID 116510071
(2R,3R,4R,5S)-1-(cyclopentylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-(cyclopropylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 161445653
N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide
CID 2797406
(3S,5R)-1-(3-cyclohexylpropyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 126968824
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039631
(3S)-N-cyclohexyl-3-hydroxypiperidine-1-carbothioamide
CID 8669560
N-cyclohexyl-4-(dimethylamino)piperidine-1-carbothioamide
CID 113224022
N-cyclopropylazocane-1-carbothioamide
CID 115570256
[4-(trifluoromethyl)phenyl]-[(3R)-3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 157039632
N-cyclopropyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 4888703

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide (CID 157039898) is N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCN(C(=S)NC2CCCCC2)CC1.
What is the InChIKey of N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide?
The InChIKey is OISCYMAFUJPPLE-WNRNVDISSA-N. The full InChI is InChI=1S/C19H35N3O4S/c23-12-15-17(25)18(26)16(24)11-22(15)10-13-6-8-21(9-7-13)19(27)20-14-4-2-1-3-5-14/h13-18,23-26H,1-12H2,(H,20,27)/t15-,16-,17+,18+/m0/s1.
What are the key properties of N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide?
N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide has a molecular weight of 401.57 g/mol, XLogP of -0.34, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 157039898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).