1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide

C13H23N3OS — CID 14888768

IUPAC1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide
SMILESCCCCCCC(C(C)O)n1cnc(C(N)=S)c1
InChIInChI=1S/C13H23N3OS/c1-3-4-5-6-7-12(10(2)17)16-8-11(13(14)18)15-9-16/h8-10,12,17H,3-7H2,1-2H3,(H2,14,18)
InChIKeyCKLBUNSJJOUKIA-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.41
Rot. Bonds8

About 1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide

1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide (PubChem CID 14888768) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide.

Molecular Properties

Compound Name1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide
PubChem CID14888768
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide
SMILESCCCCCCC(C(C)O)n1cnc(C(N)=S)c1
InChIInChI=1S/C13H23N3OS/c1-3-4-5-6-7-12(10(2)17)16-8-11(13(14)18)15-9-16/h8-10,12,17H,3-7H2,1-2H3,(H2,14,18)
InChIKeyCKLBUNSJJOUKIA-UHFFFAOYSA-N
XLogP2.41
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-(2-hydroxynonan-3-yl)imidazole-4-carboxamide
CID 14888746
(2S,3R)-3-(1,2,4-triazol-4-yl)nonan-2-ol
CID 10036067
N-benzyl-1-(2-hydroxynonan-3-yl)imidazole-4-carboxamide
CID 14888753
5-amino-1-(2-hydroxynonan-3-yl)imidazole-4-carboxamide;hydrochloride
CID 70515812
ethyl 1-[(2R,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate
CID 102328424
ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate
CID 102328422
4-octan-2-yloxypyridine-2-carbothioamide
CID 55155513
3-(4,5-dihydroimidazol-1-yl)nonadecan-2-ol
CID 70378398
docosan-2-ol
CID 14151025
(2S)-octadecan-2-ol
CID 25022019
heptan-2-ol;hydroxylamine
CID 88625997
2-aminoethane-1,1-diol;nonadecane;hydrobromide
CID 175242328

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide?
The IUPAC name of 1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide (CID 14888768) is 1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide.
What is the SMILES notation for 1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide?
The canonical SMILES for 1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide is CCCCCCC(C(C)O)n1cnc(C(N)=S)c1.
What is the InChIKey of 1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide?
The InChIKey is CKLBUNSJJOUKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-3-4-5-6-7-12(10(2)17)16-8-11(13(14)18)15-9-16/h8-10,12,17H,3-7H2,1-2H3,(H2,14,18).
What are the key properties of 1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide?
1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide has a molecular weight of 269.41 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide is sourced from PubChem (CID 14888768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).