1-phenylpyrrole-2,5-dithione

C10H7NS2 — CID 141105489

IUPAC1-phenylpyrrole-2,5-dithione
SMILESS=C1C=CC(=S)N1c1ccccc1
InChIInChI=1S/C10H7NS2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-7H
InChIKeyIHQDZODPFFWHEL-UHFFFAOYSA-N
MW205.31 g/mol
LogP2.72
Rot. Bonds1

About 1-phenylpyrrole-2,5-dithione

1-phenylpyrrole-2,5-dithione (PubChem CID 141105489) has the molecular formula C10H7NS2 and a molecular weight of 205.31 g/mol. Its IUPAC name is 1-phenylpyrrole-2,5-dithione.

Molecular Properties

Compound Name1-phenylpyrrole-2,5-dithione
PubChem CID141105489
Molecular FormulaC10H7NS2
Molecular Weight205.31 g/mol
Exact Mass205.00
IUPAC Name1-phenylpyrrole-2,5-dithione
SMILESS=C1C=CC(=S)N1c1ccccc1
InChIInChI=1S/C10H7NS2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-7H
InChIKeyIHQDZODPFFWHEL-UHFFFAOYSA-N
XLogP2.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 949
N,N-Diethylaniline
CID 7061
N-Phenylethanethioamide
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N-Ethyl-N-methylaniline
CID 11956
1-Phenylpyrrolidine
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N-Phenylthioacetanilide
CID 340374
Thiopyrine
CID 778691
4-Amino-3-phenyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carbothioamide
CID 756549
1-Cyanothioformanilide
CID 2733317
5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3h)-thione, potassium salt
CID 2775614
N-Allyl-N-methylaniline
CID 246778
Phenyltrimethylammonium
CID 15914

Frequently Asked Questions

What is the IUPAC name of 1-phenylpyrrole-2,5-dithione?
The IUPAC name of 1-phenylpyrrole-2,5-dithione (CID 141105489) is 1-phenylpyrrole-2,5-dithione.
What is the SMILES notation for 1-phenylpyrrole-2,5-dithione?
The canonical SMILES for 1-phenylpyrrole-2,5-dithione is S=C1C=CC(=S)N1c1ccccc1.
What is the InChIKey of 1-phenylpyrrole-2,5-dithione?
The InChIKey is IHQDZODPFFWHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 1-phenylpyrrole-2,5-dithione?
1-phenylpyrrole-2,5-dithione has a molecular weight of 205.31 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpyrrole-2,5-dithione is sourced from PubChem (CID 141105489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).