2-(3-isothiocyanatopropyl)-1H-imidazole

C7H9N3S — CID 57100976

IUPAC2-(3-isothiocyanatopropyl)-1H-imidazole
SMILESS=C=NCCCc1ncc[nH]1
InChIInChI=1S/C7H9N3S/c11-6-8-3-1-2-7-9-4-5-10-7/h4-5H,1-3H2,(H,9,10)
InChIKeyMYFCCBIFEWNERT-UHFFFAOYSA-N
MW167.24 g/mol
LogP1.45
Rot. Bonds4

About 2-(3-isothiocyanatopropyl)-1H-imidazole

2-(3-isothiocyanatopropyl)-1H-imidazole (PubChem CID 57100976) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 2-(3-isothiocyanatopropyl)-1H-imidazole.

Molecular Properties

Compound Name2-(3-isothiocyanatopropyl)-1H-imidazole
PubChem CID57100976
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name2-(3-isothiocyanatopropyl)-1H-imidazole
SMILESS=C=NCCCc1ncc[nH]1
InChIInChI=1S/C7H9N3S/c11-6-8-3-1-2-7-9-4-5-10-7/h4-5H,1-3H2,(H,9,10)
InChIKeyMYFCCBIFEWNERT-UHFFFAOYSA-N
XLogP1.45
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1H-imidazole;hydrochloride
CID 141134528
2-octyl-1H-imidazole
CID 18347297
2-dodecyl-1H-imidazole
CID 22019838
2-octadecyl-1H-imidazole
CID 54221067
2-decyl-1H-imidazole
CID 3089145
3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate
CID 67642818
2-hexadecyl-1H-imidazole;hydrobromide
CID 175342933
2-butyl-1H-imidazole;cyclohexane
CID 173413359
2-(1H-imidazol-2-yl)ethanol
CID 15016080
ethane;3-(1H-imidazol-2-yl)-N-methylpropan-1-amine
CID 142295385
1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine
CID 116516477
2-(1H-imidazol-2-yl)ethanol;hydrobromide
CID 175547099

Frequently Asked Questions

What is the IUPAC name of 2-(3-isothiocyanatopropyl)-1H-imidazole?
The IUPAC name of 2-(3-isothiocyanatopropyl)-1H-imidazole (CID 57100976) is 2-(3-isothiocyanatopropyl)-1H-imidazole.
What is the SMILES notation for 2-(3-isothiocyanatopropyl)-1H-imidazole?
The canonical SMILES for 2-(3-isothiocyanatopropyl)-1H-imidazole is S=C=NCCCc1ncc[nH]1.
What is the InChIKey of 2-(3-isothiocyanatopropyl)-1H-imidazole?
The InChIKey is MYFCCBIFEWNERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c11-6-8-3-1-2-7-9-4-5-10-7/h4-5H,1-3H2,(H,9,10).
What are the key properties of 2-(3-isothiocyanatopropyl)-1H-imidazole?
2-(3-isothiocyanatopropyl)-1H-imidazole has a molecular weight of 167.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isothiocyanatopropyl)-1H-imidazole is sourced from PubChem (CID 57100976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).