phenyl imidazole-1-carbodithioate

C10H8N2S2 — CID 592676

IUPACphenyl imidazole-1-carbodithioate
SMILESS=C(Sc1ccccc1)n1ccnc1
InChIInChI=1S/C10H8N2S2/c13-10(12-7-6-11-8-12)14-9-4-2-1-3-5-9/h1-8H
InChIKeyUWLMEQJKIFHKOA-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.81
Rot. Bonds1

About phenyl imidazole-1-carbodithioate

phenyl imidazole-1-carbodithioate (PubChem CID 592676) has the molecular formula C10H8N2S2 and a molecular weight of 220.32 g/mol. Its IUPAC name is phenyl imidazole-1-carbodithioate.

Molecular Properties

Compound Namephenyl imidazole-1-carbodithioate
PubChem CID592676
Molecular FormulaC10H8N2S2
Molecular Weight220.32 g/mol
Exact Mass220.01
IUPAC Namephenyl imidazole-1-carbodithioate
SMILESS=C(Sc1ccccc1)n1ccnc1
InChIInChI=1S/C10H8N2S2/c13-10(12-7-6-11-8-12)14-9-4-2-1-3-5-9/h1-8H
InChIKeyUWLMEQJKIFHKOA-UHFFFAOYSA-N
XLogP2.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-Chlorophenyl)sulfanylethyl]imidazole
CID 762587
1-(4-Phenylsulfanylbutyl)imidazole
CID 58580494
1-(2-Benzylsulfanylethyl)imidazole
CID 58580501
Benzyl 2-methylimidazole-1-carbodithioate;hydrochloride
CID 122182171
Benzyl imidazole-1-carbodithioate
CID 12149453
1-Methylimidazole, 2-benzylthio-
CID 563318
5-phenylsulfanyl-1H-imidazole
CID 4365996
Benzyl imidazole-1-carbodithioate;hydrochloride
CID 122182165
2-[2-(Benzenesulfonyl)ethylsulfanyl]-1-methylimidazole
CID 2821197
1H-Imidazole-1-sulfonamide, N,N-dimethyl-2-(phenylthio)-
CID 3730978
2-(Phenylthio)imidazole
CID 21994921
1-Methyl-2-phenylsulfanyl-1H-imidazole
CID 10241768

Frequently Asked Questions

What is the IUPAC name of phenyl imidazole-1-carbodithioate?
The IUPAC name of phenyl imidazole-1-carbodithioate (CID 592676) is phenyl imidazole-1-carbodithioate.
What is the SMILES notation for phenyl imidazole-1-carbodithioate?
The canonical SMILES for phenyl imidazole-1-carbodithioate is S=C(Sc1ccccc1)n1ccnc1.
What is the InChIKey of phenyl imidazole-1-carbodithioate?
The InChIKey is UWLMEQJKIFHKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S2/c13-10(12-7-6-11-8-12)14-9-4-2-1-3-5-9/h1-8H.
What are the key properties of phenyl imidazole-1-carbodithioate?
phenyl imidazole-1-carbodithioate has a molecular weight of 220.32 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl imidazole-1-carbodithioate is sourced from PubChem (CID 592676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).