1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide

C10H11FN3S+ — CID 88747818

IUPAC1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide
SMILESNC(=S)[N+]1(c2cccc(F)c2)C=NCC1
InChIInChI=1S/C10H10FN3S/c11-8-2-1-3-9(6-8)14(10(12)15)5-4-13-7-14/h1-3,6-7H,4-5H2,(H-,12,15)/p+1
InChIKeyAHGCBYUBGVUYFJ-UHFFFAOYSA-O
MW224.28 g/mol
LogP1.42
Rot. Bonds1

About 1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide

1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide (PubChem CID 88747818) has the molecular formula C10H11FN3S+ and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide
PubChem CID88747818
Molecular FormulaC10H11FN3S+
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide
SMILESNC(=S)[N+]1(c2cccc(F)c2)C=NCC1
InChIInChI=1S/C10H10FN3S/c11-8-2-1-3-9(6-8)14(10(12)15)5-4-13-7-14/h1-3,6-7H,4-5H2,(H-,12,15)/p+1
InChIKeyAHGCBYUBGVUYFJ-UHFFFAOYSA-O
XLogP1.42
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide?
The IUPAC name of 1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide (CID 88747818) is 1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide.
What is the SMILES notation for 1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide?
The canonical SMILES for 1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide is NC(=S)[N+]1(c2cccc(F)c2)C=NCC1.
What is the InChIKey of 1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide?
The InChIKey is AHGCBYUBGVUYFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10FN3S/c11-8-2-1-3-9(6-8)14(10(12)15)5-4-13-7-14/h1-3,6-7H,4-5H2,(H-,12,15)/p+1.
What are the key properties of 1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide?
1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide has a molecular weight of 224.28 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4,5-dihydroimidazol-1-ium-1-carbothioamide is sourced from PubChem (CID 88747818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).