1-methyl-4-phenyl-3H-pyrrole-2-thione

C11H11NS — CID 59151237

IUPAC1-methyl-4-phenyl-3H-pyrrole-2-thione
SMILESCN1C=C(c2ccccc2)CC1=S
InChIInChI=1S/C11H11NS/c1-12-8-10(7-11(12)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyAXALSQYOCFZOQJ-UHFFFAOYSA-N
MW189.28 g/mol
LogP2.69
Rot. Bonds1

About 1-methyl-4-phenyl-3H-pyrrole-2-thione

1-methyl-4-phenyl-3H-pyrrole-2-thione (PubChem CID 59151237) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-methyl-4-phenyl-3H-pyrrole-2-thione.

Molecular Properties

Compound Name1-methyl-4-phenyl-3H-pyrrole-2-thione
PubChem CID59151237
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name1-methyl-4-phenyl-3H-pyrrole-2-thione
SMILESCN1C=C(c2ccccc2)CC1=S
InChIInChI=1S/C11H11NS/c1-12-8-10(7-11(12)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyAXALSQYOCFZOQJ-UHFFFAOYSA-N
XLogP2.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1,4-diphenyl-3H-pyrrol-2-one
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1-methyl-3H-indole-2-thione
CID 26156
4-phenyl-1,3-dihydropyrrole-2-thione
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2,5,6-trimethyl-1,3-diphenyl-4,7-dihydroisoindole
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(2-methylsulfanylphenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
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1-hydroxy-3-methyl-4-phenylimidazole-2-thione
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2-methyl-1,3-diphenyl-4,7-dihydroisoindole
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenyl-3H-pyrrole-2-thione?
The IUPAC name of 1-methyl-4-phenyl-3H-pyrrole-2-thione (CID 59151237) is 1-methyl-4-phenyl-3H-pyrrole-2-thione.
What is the SMILES notation for 1-methyl-4-phenyl-3H-pyrrole-2-thione?
The canonical SMILES for 1-methyl-4-phenyl-3H-pyrrole-2-thione is CN1C=C(c2ccccc2)CC1=S.
What is the InChIKey of 1-methyl-4-phenyl-3H-pyrrole-2-thione?
The InChIKey is AXALSQYOCFZOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c1-12-8-10(7-11(12)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 1-methyl-4-phenyl-3H-pyrrole-2-thione?
1-methyl-4-phenyl-3H-pyrrole-2-thione has a molecular weight of 189.28 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenyl-3H-pyrrole-2-thione is sourced from PubChem (CID 59151237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).