N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide

C18H33N3O3S — CID 166834272

IUPACN-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide
SMILESOC1[C@H](O)CN(CC2CCN(C(=S)NC3CCCCC3)CC2)C[C@@H]1O
InChIInChI=1S/C18H33N3O3S/c22-15-11-20(12-16(23)17(15)24)10-13-6-8-21(9-7-13)18(25)19-14-4-2-1-3-5-14/h13-17,22-24H,1-12H2,(H,19,25)/t15-,16+,17?
InChIKeyKHKMJKAWBPJUMJ-SJPCQFCGSA-N
MW371.55 g/mol
LogP0.30
Rot. Bonds3

About N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide

N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide (PubChem CID 166834272) has the molecular formula C18H33N3O3S and a molecular weight of 371.55 g/mol. Its IUPAC name is N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide
PubChem CID166834272
Molecular FormulaC18H33N3O3S
Molecular Weight371.55 g/mol
Exact Mass371.22
IUPAC NameN-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide
SMILESOC1[C@H](O)CN(CC2CCN(C(=S)NC3CCCCC3)CC2)C[C@@H]1O
InChIInChI=1S/C18H33N3O3S/c22-15-11-20(12-16(23)17(15)24)10-13-6-8-21(9-7-13)18(25)19-14-4-2-1-3-5-14/h13-17,22-24H,1-12H2,(H,19,25)/t15-,16+,17?
InChIKeyKHKMJKAWBPJUMJ-SJPCQFCGSA-N
XLogP0.30
TPSA79.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide
CID 157039898
cyclobutyl-[4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidin-1-yl]methanone;cyclopentyl-[4-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 170319473
2-cyclopentyl-1-[4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 157039323
N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide
CID 116510071
N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide
CID 2797406
(3S)-N-cyclohexyl-3-hydroxypiperidine-1-carbothioamide
CID 8669560
N-cyclohexyl-4-(dimethylamino)piperidine-1-carbothioamide
CID 113224022
N-cyclopropylazocane-1-carbothioamide
CID 115570256
(3R,5S)-N-cyclohexyl-3,5-dimethylpiperidine-1-carbothioamide
CID 2457098
(3S,5S)-N-cyclohexyl-3,5-dimethylpiperidine-1-carbothioamide
CID 2457101
4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide
CID 17265862
ethyl 1-(cyclopentylcarbamothioyl)piperidine-4-carboxylate
CID 892640

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide (CID 166834272) is N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide is OC1[C@H](O)CN(CC2CCN(C(=S)NC3CCCCC3)CC2)C[C@@H]1O.
What is the InChIKey of N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide?
The InChIKey is KHKMJKAWBPJUMJ-SJPCQFCGSA-N. The full InChI is InChI=1S/C18H33N3O3S/c22-15-11-20(12-16(23)17(15)24)10-13-6-8-21(9-7-13)18(25)19-14-4-2-1-3-5-14/h13-17,22-24H,1-12H2,(H,19,25)/t15-,16+,17?.
What are the key properties of N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide?
N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide has a molecular weight of 371.55 g/mol, XLogP of 0.30, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 166834272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).