5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile

C13H10N2S — CID 142275910

IUPAC5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile
SMILESCn1c(C=S)cc(C#N)c1-c1ccccc1
InChIInChI=1S/C13H10N2S/c1-15-12(9-16)7-11(8-14)13(15)10-5-3-2-4-6-10/h2-7,9H,1H3
InChIKeyRKKHUQUMZCPNGT-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.91
Rot. Bonds2

About 5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile

5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile (PubChem CID 142275910) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile
PubChem CID142275910
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile
SMILESCn1c(C=S)cc(C#N)c1-c1ccccc1
InChIInChI=1S/C13H10N2S/c1-15-12(9-16)7-11(8-14)13(15)10-5-3-2-4-6-10/h2-7,9H,1H3
InChIKeyRKKHUQUMZCPNGT-UHFFFAOYSA-N
XLogP2.91
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.91
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

1-methyl-5-phenylpyrazole-4-carbonitrile
CID 139271334
2-[4-(bromomethyl)phenyl]-5-chloro-1-methylpyrrole-3-carbonitrile
CID 19759299
4-bromo-1,2-dimethyl-5-phenylpyrrole-3-carbonitrile
CID 91672986
1,4,4-trimethyl-2,6-diphenylpyridine-3,5-dicarbonitrile
CID 628258
2,5,6-trimethyl-1,3-diphenyl-4,7-dihydroisoindole
CID 10710333
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
2-methoxy-3-phenylbenzonitrile
CID 91276072
2-methyl-1,3-diphenylisoindole
CID 3710956
2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765818
9-methyl-6-[3-(4-phenylphenyl)phenyl]carbazole-1-carbonitrile
CID 118330101
5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile
CID 164523372
4-hydroxy-2-phenylbenzonitrile
CID 66882443

Frequently Asked Questions

What is the IUPAC name of 5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile?
The IUPAC name of 5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile (CID 142275910) is 5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile?
The canonical SMILES for 5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile is Cn1c(C=S)cc(C#N)c1-c1ccccc1.
What is the InChIKey of 5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile?
The InChIKey is RKKHUQUMZCPNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c1-15-12(9-16)7-11(8-14)13(15)10-5-3-2-4-6-10/h2-7,9H,1H3.
What are the key properties of 5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile?
5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile has a molecular weight of 226.30 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanethioyl-1-methyl-2-phenylpyrrole-3-carbonitrile is sourced from PubChem (CID 142275910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).