O-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate

C18H14N2OS — CID 59238025

IUPACO-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate
SMILESS=C(OCC1c2ccccc2-c2ccccc21)c1ncc[nH]1
InChIInChI=1S/C18H14N2OS/c22-18(17-19-9-10-20-17)21-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-10,16H,11H2,(H,19,20)
InChIKeyOEMWKGBVCAQKLZ-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.91
Rot. Bonds3

About O-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate

O-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate (PubChem CID 59238025) has the molecular formula C18H14N2OS and a molecular weight of 306.39 g/mol. Its IUPAC name is O-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate.

Molecular Properties

Compound NameO-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate
PubChem CID59238025
Molecular FormulaC18H14N2OS
Molecular Weight306.39 g/mol
Exact Mass306.08
IUPAC NameO-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate
SMILESS=C(OCC1c2ccccc2-c2ccccc21)c1ncc[nH]1
InChIInChI=1S/C18H14N2OS/c22-18(17-19-9-10-20-17)21-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-10,16H,11H2,(H,19,20)
InChIKeyOEMWKGBVCAQKLZ-UHFFFAOYSA-N
XLogP3.91
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-(1H-imidazol-2-ylmethyl)carbamate
CID 64531827
9H-fluoren-9-ylmethyl carbonofluoridate
CID 10131014
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethyl carbamate;hydrochloride
CID 66959107
bis(1H-imidazol-2-yl)methanethione
CID 11412697
9H-fluoren-9-ylmethyl 2-aminoacetate
CID 5185129
9H-fluoren-9-ylmethyl carbonochloridate;hydrochloride
CID 87161132
9H-fluoren-9-ylmethyl cyclohexanecarboxylate
CID 22102217
ethane;O-(9H-fluoren-9-ylmethyl) methanethioate
CID 155721769
9H-fluoren-9-ylmethyl N-iodocarbamate
CID 118176347
9H-fluoren-9-ylmethyl N-aminocarbamate;hydrochloride
CID 23080809
9H-fluoren-9-ylmethyl 2-hydroxyacetate;molecular iodine
CID 90763939

Frequently Asked Questions

What is the IUPAC name of O-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate?
The IUPAC name of O-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate (CID 59238025) is O-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate.
What is the SMILES notation for O-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate?
The canonical SMILES for O-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate is S=C(OCC1c2ccccc2-c2ccccc21)c1ncc[nH]1.
What is the InChIKey of O-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate?
The InChIKey is OEMWKGBVCAQKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS/c22-18(17-19-9-10-20-17)21-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-10,16H,11H2,(H,19,20).
What are the key properties of O-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate?
O-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate has a molecular weight of 306.39 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate is sourced from PubChem (CID 59238025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).