2-phenylimidazole-2-carbothialdehyde

C10H8N2S — CID 175249505

IUPAC2-phenylimidazole-2-carbothialdehyde
SMILESS=CC1(c2ccccc2)N=CC=N1
InChIInChI=1S/C10H8N2S/c13-8-10(11-6-7-12-10)9-4-2-1-3-5-9/h1-8H
InChIKeyFBEXMEUNNNJGBJ-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.99
Rot. Bonds2

About 2-phenylimidazole-2-carbothialdehyde

2-phenylimidazole-2-carbothialdehyde (PubChem CID 175249505) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-phenylimidazole-2-carbothialdehyde.

Molecular Properties

Compound Name2-phenylimidazole-2-carbothialdehyde
PubChem CID175249505
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name2-phenylimidazole-2-carbothialdehyde
SMILESS=CC1(c2ccccc2)N=CC=N1
InChIInChI=1S/C10H8N2S/c13-8-10(11-6-7-12-10)9-4-2-1-3-5-9/h1-8H
InChIKeyFBEXMEUNNNJGBJ-UHFFFAOYSA-N
XLogP1.99
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-2-[4-[4-(2-phenylimidazol-2-yl)phenyl]phenyl]imidazole
CID 69215720
2-phenylimidazole-2-carboxylic acid
CID 23037034
1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane
CID 132561908
4,4-diphenylcyclopentane-1,2-dione
CID 15724710
2,3-diphenylpyrrol-2-ol;methane
CID 174863089
5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde
CID 87113223
4,4-diphenyl-1H-1,3,5-triazine
CID 151250872
1-phenylcyclopropane-1-carbaldehyde
CID 11008055
3-(2-phenylimidazol-2-yl)propane-1-sulfonic acid
CID 175838256
N-[(E)-benzylideneamino]methanethioamide
CID 87476849
benzene;tris(1,1'-biphenyl)
CID 162155747
(1,3,3-triphenylcyclobutyl)benzene
CID 101271353

Frequently Asked Questions

What is the IUPAC name of 2-phenylimidazole-2-carbothialdehyde?
The IUPAC name of 2-phenylimidazole-2-carbothialdehyde (CID 175249505) is 2-phenylimidazole-2-carbothialdehyde.
What is the SMILES notation for 2-phenylimidazole-2-carbothialdehyde?
The canonical SMILES for 2-phenylimidazole-2-carbothialdehyde is S=CC1(c2ccccc2)N=CC=N1.
What is the InChIKey of 2-phenylimidazole-2-carbothialdehyde?
The InChIKey is FBEXMEUNNNJGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c13-8-10(11-6-7-12-10)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 2-phenylimidazole-2-carbothialdehyde?
2-phenylimidazole-2-carbothialdehyde has a molecular weight of 188.25 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylimidazole-2-carbothialdehyde is sourced from PubChem (CID 175249505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).