[4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate

C12H22N2O4S — CID 123160803

IUPAC[4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate
SMILESC/N=C(\N)SC1CC(O)C(O)C(C2(O)CCCC2)O1
InChIInChI=1S/C12H22N2O4S/c1-14-11(13)19-8-6-7(15)9(16)10(18-8)12(17)4-2-3-5-12/h7-10,15-17H,2-6H2,1H3,(H2,13,14)
InChIKeyRNCVCNDNVVZTSV-UHFFFAOYSA-N
MW290.38 g/mol
LogP-0.19
Rot. Bonds2

About [4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate

[4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate (PubChem CID 123160803) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is [4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate
PubChem CID123160803
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name[4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate
SMILESC/N=C(\N)SC1CC(O)C(O)C(C2(O)CCCC2)O1
InChIInChI=1S/C12H22N2O4S/c1-14-11(13)19-8-6-7(15)9(16)10(18-8)12(17)4-2-3-5-12/h7-10,15-17H,2-6H2,1H3,(H2,13,14)
InChIKeyRNCVCNDNVVZTSV-UHFFFAOYSA-N
XLogP-0.19
TPSA108.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate?
The IUPAC name of [4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate (CID 123160803) is [4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate.
What is the SMILES notation for [4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate?
The canonical SMILES for [4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate is C/N=C(\N)SC1CC(O)C(O)C(C2(O)CCCC2)O1.
What is the InChIKey of [4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate?
The InChIKey is RNCVCNDNVVZTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-14-11(13)19-8-6-7(15)9(16)10(18-8)12(17)4-2-3-5-12/h7-10,15-17H,2-6H2,1H3,(H2,13,14).
What are the key properties of [4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate?
[4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate has a molecular weight of 290.38 g/mol, XLogP of -0.19, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl] N'-methylcarbamimidothioate is sourced from PubChem (CID 123160803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).