2-phenyl-4,5-dihydroimidazole-1-carbothioamide

C10H11N3S — CID 977897

IUPAC2-phenyl-4,5-dihydroimidazole-1-carbothioamide
SMILESNC(=S)N1CCN=C1c1ccccc1
InChIInChI=1S/C10H11N3S/c11-10(14)13-7-6-12-9(13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,14)
InChIKeyBTGHWGDZOJLKOI-UHFFFAOYSA-N
MW205.29 g/mol
LogP0.99
Rot. Bonds1

About 2-phenyl-4,5-dihydroimidazole-1-carbothioamide

2-phenyl-4,5-dihydroimidazole-1-carbothioamide (PubChem CID 977897) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 2-phenyl-4,5-dihydroimidazole-1-carbothioamide.

Molecular Properties

Compound Name2-phenyl-4,5-dihydroimidazole-1-carbothioamide
PubChem CID977897
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name2-phenyl-4,5-dihydroimidazole-1-carbothioamide
SMILESNC(=S)N1CCN=C1c1ccccc1
InChIInChI=1S/C10H11N3S/c11-10(14)13-7-6-12-9(13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,14)
InChIKeyBTGHWGDZOJLKOI-UHFFFAOYSA-N
XLogP0.99
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,5-dihydroimidazole-1-carbothioamide?
The IUPAC name of 2-phenyl-4,5-dihydroimidazole-1-carbothioamide (CID 977897) is 2-phenyl-4,5-dihydroimidazole-1-carbothioamide.
What is the SMILES notation for 2-phenyl-4,5-dihydroimidazole-1-carbothioamide?
The canonical SMILES for 2-phenyl-4,5-dihydroimidazole-1-carbothioamide is NC(=S)N1CCN=C1c1ccccc1.
What is the InChIKey of 2-phenyl-4,5-dihydroimidazole-1-carbothioamide?
The InChIKey is BTGHWGDZOJLKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c11-10(14)13-7-6-12-9(13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,14).
What are the key properties of 2-phenyl-4,5-dihydroimidazole-1-carbothioamide?
2-phenyl-4,5-dihydroimidazole-1-carbothioamide has a molecular weight of 205.29 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,5-dihydroimidazole-1-carbothioamide is sourced from PubChem (CID 977897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).