[3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate

C11H22N2O3S — CID 123378597

IUPAC[3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate
SMILES[H]/N=C(/SC1CC(O)C(O)C(C(C)O)C1)N(C)C
InChIInChI=1S/C11H22N2O3S/c1-6(14)8-4-7(5-9(15)10(8)16)17-11(12)13(2)3/h6-10,12,14-16H,4-5H2,1-3H3/b12-11+
InChIKeyBSBYRJXQIFAGTG-VAWYXSNFSA-N
MW262.38 g/mol
LogP0.10
Rot. Bonds2

About [3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate

[3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate (PubChem CID 123378597) has the molecular formula C11H22N2O3S and a molecular weight of 262.38 g/mol. Its IUPAC name is [3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate.

Molecular Properties

Compound Name[3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate
PubChem CID123378597
Molecular FormulaC11H22N2O3S
Molecular Weight262.38 g/mol
Exact Mass262.14
IUPAC Name[3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate
SMILES[H]/N=C(/SC1CC(O)C(O)C(C(C)O)C1)N(C)C
InChIInChI=1S/C11H22N2O3S/c1-6(14)8-4-7(5-9(15)10(8)16)17-11(12)13(2)3/h6-10,12,14-16H,4-5H2,1-3H3/b12-11+
InChIKeyBSBYRJXQIFAGTG-VAWYXSNFSA-N
XLogP0.10
TPSA87.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-N'-[(1S,2R,3R,4R,6S)-2,3,6-trihydroxy-4-[(1S)-1-hydroxyethyl]cyclohexyl]ethanimidamide
CID 144532345
(1R,2S,3R)-3-[(1S)-1-hydroxyethyl]cyclopentane-1,2-diol
CID 57379190
1-[(1R,2R)-2-tert-butylcyclopropyl]ethanol
CID 67159862
(3aR,4S,5S,6S,7aR)-2-(dimethylamino)-6-[(1R)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 121292575
[[3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-(dimethylamino)methylidene]-methylideneazanium
CID 123911317
1-[(1S,2S)-2-(1-hydroxyethyl)cyclopropyl]ethanone
CID 170449125
2-(1-hydroxyethyl)-4,5-dimethylcyclohexan-1-ol
CID 23443116
carbamimidoyl N,N-dimethylcarbamimidothioate
CID 55291171
CID 123515143
CID 123515143
(2S)-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboximidamide
CID 129495358
(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-[(1S)-1-hydroxyethyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol
CID 71258150
2-(1-hydroxyethyl)cyclodecan-1-ol
CID 23443021

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate?
The IUPAC name of [3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate (CID 123378597) is [3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate.
What is the SMILES notation for [3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate?
The canonical SMILES for [3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate is [H]/N=C(/SC1CC(O)C(O)C(C(C)O)C1)N(C)C.
What is the InChIKey of [3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate?
The InChIKey is BSBYRJXQIFAGTG-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-6(14)8-4-7(5-9(15)10(8)16)17-11(12)13(2)3/h6-10,12,14-16H,4-5H2,1-3H3/b12-11+.
What are the key properties of [3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate?
[3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate has a molecular weight of 262.38 g/mol, XLogP of 0.10, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-5-(1-hydroxyethyl)cyclohexyl] N,N-dimethylcarbamimidothioate is sourced from PubChem (CID 123378597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).