4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide

C12H23N3O5S — CID 54410292

IUPAC4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C12H23N3O5S/c1-14-2-4-15(5-3-14)12(21)13-11-10(19)9(18)8(17)7(6-16)20-11/h7-11,16-19H,2-6H2,1H3,(H,13,21)/t7-,8-,9+,10-,11-/m1/s1
InChIKeyVTQDEEOZMFVLAL-KAMPLNKDSA-N
MW321.40 g/mol
LogP-3.09
Rot. Bonds2

About 4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide

4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide (PubChem CID 54410292) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide
PubChem CID54410292
Molecular FormulaC12H23N3O5S
Molecular Weight321.40 g/mol
Exact Mass321.14
IUPAC Name4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C12H23N3O5S/c1-14-2-4-15(5-3-14)12(21)13-11-10(19)9(18)8(17)7(6-16)20-11/h7-11,16-19H,2-6H2,1H3,(H,13,21)/t7-,8-,9+,10-,11-/m1/s1
InChIKeyVTQDEEOZMFVLAL-KAMPLNKDSA-N
XLogP-3.09
TPSA108.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-3.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 3035110
3-Pentofuranosyl-2-sulfanyl-3,4,5,6-tetrahydropyrimidin-4-ol
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2(1H)-Pyrimidinethione, tetrahydro-1-beta-D-glucopyranosyl-6-hydroxy-
CID 13983973
2(1H)-Pyrimidinethione, tetrahydro-1-beta-D-galactopyranosyl-6-hydroxy-
CID 24845084
(5S)-1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]-5-methoxyimidazolidine-2-thione
CID 52948505
[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 3714234
N-[(Butylamino)carbonothioyl]-beta-D-glucopyranosylamine
CID 21586165
Glucosyl thiourea
CID 22813581
Mannosyl-thiourea
CID 129800839
Thiourea, beta-D-glucopyranosyl-
CID 2728946
N-(butylcarbamothioyl)hexopyranosylamine
CID 3627728
N-decyl-N'-glucosylthiourea
CID 53872242

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide?
The IUPAC name of 4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide (CID 54410292) is 4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for 4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide is CN1CCN(C(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1.
What is the InChIKey of 4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide?
The InChIKey is VTQDEEOZMFVLAL-KAMPLNKDSA-N. The full InChI is InChI=1S/C12H23N3O5S/c1-14-2-4-15(5-3-14)12(21)13-11-10(19)9(18)8(17)7(6-16)20-11/h7-11,16-19H,2-6H2,1H3,(H,13,21)/t7-,8-,9+,10-,11-/m1/s1.
What are the key properties of 4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide?
4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide has a molecular weight of 321.40 g/mol, XLogP of -3.09, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 54410292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).