[4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate

C12H25N3O4S — CID 123563768

IUPAC[4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SC1CC(O)C(O)C(CNCCCO)O1
InChIInChI=1S/C12H25N3O4S/c1-13-12(14-2)20-10-6-8(17)11(18)9(19-10)7-15-4-3-5-16/h8-11,15-18H,3-7H2,1-2H3,(H,13,14)
InChIKeyQNDFQFBDESWYGB-UHFFFAOYSA-N
MW307.42 g/mol
LogP-1.27
Rot. Bonds6

About [4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate

[4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate (PubChem CID 123563768) has the molecular formula C12H25N3O4S and a molecular weight of 307.42 g/mol. Its IUPAC name is [4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name[4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate
PubChem CID123563768
Molecular FormulaC12H25N3O4S
Molecular Weight307.42 g/mol
Exact Mass307.16
IUPAC Name[4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SC1CC(O)C(O)C(CNCCCO)O1
InChIInChI=1S/C12H25N3O4S/c1-13-12(14-2)20-10-6-8(17)11(18)9(19-10)7-15-4-3-5-16/h8-11,15-18H,3-7H2,1-2H3,(H,13,14)
InChIKeyQNDFQFBDESWYGB-UHFFFAOYSA-N
XLogP-1.27
TPSA106.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate?
The IUPAC name of [4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate (CID 123563768) is [4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for [4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate?
The canonical SMILES for [4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate is C/N=C(\NC)SC1CC(O)C(O)C(CNCCCO)O1.
What is the InChIKey of [4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate?
The InChIKey is QNDFQFBDESWYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O4S/c1-13-12(14-2)20-10-6-8(17)11(18)9(19-10)7-15-4-3-5-16/h8-11,15-18H,3-7H2,1-2H3,(H,13,14).
What are the key properties of [4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate?
[4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate has a molecular weight of 307.42 g/mol, XLogP of -1.27, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-6-[(3-hydroxypropylamino)methyl]oxan-2-yl] N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 123563768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).