5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide

C17H15N3OS — CID 15337941

IUPAC5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide
SMILESCc1c(C(N)=S)ncn1-c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H15N3OS/c1-12-16(17(18)22)19-11-20(12)13-6-5-9-15(10-13)21-14-7-3-2-4-8-14/h2-11H,1H3,(H2,18,22)
InChIKeyAOLRWXAULVISBN-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.61
Rot. Bonds4

About 5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide

5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide (PubChem CID 15337941) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide.

Molecular Properties

Compound Name5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide
PubChem CID15337941
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide
SMILESCc1c(C(N)=S)ncn1-c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H15N3OS/c1-12-16(17(18)22)19-11-20(12)13-6-5-9-15(10-13)21-14-7-3-2-4-8-14/h2-11H,1H3,(H2,18,22)
InChIKeyAOLRWXAULVISBN-UHFFFAOYSA-N
XLogP3.61
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenoxyphenyl)imidazol-2-amine
CID 106566517
1-[3-(3-phenoxyphenyl)imidazol-4-yl]ethanamine
CID 114704938
2-methyl-4-phenoxyphenol
CID 23089676
2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid
CID 82513162
3-[4-methyl-5-[(3-phenoxyphenoxy)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91787662
5-(3-methylphenoxy)pyridine-2-carbothioamide
CID 113321030
2-(3-phenoxyphenyl)ethanethioamide
CID 54208261
2-(2,5-dimethylpyrazol-3-yl)-2-(3-phenoxyphenyl)ethanamine
CID 83986622
4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62338264
4-hydroxy-5-methyl-1-(4-phenoxyphenyl)-3-phenylimidazole-2-thione
CID 91321923
1-methyl-3-phenoxybenzene;hydrochloride
CID 175116002
6-methyl-4-oxo-1-(4-phenoxyphenyl)pyridazine-3-carboxylic acid
CID 94962369

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide?
The IUPAC name of 5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide (CID 15337941) is 5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide.
What is the SMILES notation for 5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide?
The canonical SMILES for 5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide is Cc1c(C(N)=S)ncn1-c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide?
The InChIKey is AOLRWXAULVISBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-12-16(17(18)22)19-11-20(12)13-6-5-9-15(10-13)21-14-7-3-2-4-8-14/h2-11H,1H3,(H2,18,22).
What are the key properties of 5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide?
5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide has a molecular weight of 309.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-phenoxyphenyl)imidazole-4-carbothioamide is sourced from PubChem (CID 15337941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).