5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole

C14H13N3S — CID 10422502

IUPAC5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole
SMILESS=C=Nc1cccc2c1CCCC2c1cnc[nH]1
InChIInChI=1S/C14H13N3S/c18-9-17-13-6-2-3-10-11(13)4-1-5-12(10)14-7-15-8-16-14/h2-3,6-8,12H,1,4-5H2,(H,15,16)
InChIKeyYGJNLWNXWJCFJB-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.61
Rot. Bonds2

About 5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole

5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole (PubChem CID 10422502) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole.

Molecular Properties

Compound Name5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole
PubChem CID10422502
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole
SMILESS=C=Nc1cccc2c1CCCC2c1cnc[nH]1
InChIInChI=1S/C14H13N3S/c18-9-17-13-6-2-3-10-11(13)4-1-5-12(10)14-7-15-8-16-14/h2-3,6-8,12H,1,4-5H2,(H,15,16)
InChIKeyYGJNLWNXWJCFJB-UHFFFAOYSA-N
XLogP3.61
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1H-imidazol-5-yl)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 10775000
5-(1H-imidazol-5-yl)-5,6,7,8-tetrahydronaphthalen-1-ol;hydrochloride
CID 22923991
5-(8-bromo-3,4-dihydro-2H-chromen-4-yl)-1H-imidazole
CID 169087997
5-(1,2,3,4,5,6-hexahydropentalen-1-yl)-1H-imidazole
CID 45120848
5-(6-methoxy-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl)-1H-imidazole
CID 18405300
N-[4-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]ethanesulfonamide
CID 18679759
5-(5-fluoro-3,4-dihydro-2H-chromen-4-yl)-1H-imidazole
CID 24739463
2-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole
CID 24739290
1-isothiocyanato-4-methyl-2,3-dihydro-1H-indene
CID 59860528
trans-(1S,2S)-2-(1H-imidazol-5-yl)cyclopentan-1-amine
CID 10240978
2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride
CID 66793847
5-[(2S,4aR)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]-1H-imidazole
CID 124677292

Frequently Asked Questions

What is the IUPAC name of 5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole?
The IUPAC name of 5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole (CID 10422502) is 5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole.
What is the SMILES notation for 5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole?
The canonical SMILES for 5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole is S=C=Nc1cccc2c1CCCC2c1cnc[nH]1.
What is the InChIKey of 5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole?
The InChIKey is YGJNLWNXWJCFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c18-9-17-13-6-2-3-10-11(13)4-1-5-12(10)14-7-15-8-16-14/h2-3,6-8,12H,1,4-5H2,(H,15,16).
What are the key properties of 5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole?
5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole has a molecular weight of 255.35 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-isothiocyanato-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole is sourced from PubChem (CID 10422502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).