benzyl N-pyrrol-1-ylcarbamodithioate

C12H12N2S2 — CID 102145782

IUPACbenzyl N-pyrrol-1-ylcarbamodithioate
SMILESS=C(Nn1cccc1)SCc1ccccc1
InChIInChI=1S/C12H12N2S2/c15-12(13-14-8-4-5-9-14)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,13,15)
InChIKeySWZWSQWBVVUAOH-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.25
Rot. Bonds3

About benzyl N-pyrrol-1-ylcarbamodithioate

benzyl N-pyrrol-1-ylcarbamodithioate (PubChem CID 102145782) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is benzyl N-pyrrol-1-ylcarbamodithioate.

Molecular Properties

Compound Namebenzyl N-pyrrol-1-ylcarbamodithioate
PubChem CID102145782
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Namebenzyl N-pyrrol-1-ylcarbamodithioate
SMILESS=C(Nn1cccc1)SCc1ccccc1
InChIInChI=1S/C12H12N2S2/c15-12(13-14-8-4-5-9-14)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,13,15)
InChIKeySWZWSQWBVVUAOH-UHFFFAOYSA-N
XLogP3.25
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-pyrrol-1-ylcarbamodithioate?
The IUPAC name of benzyl N-pyrrol-1-ylcarbamodithioate (CID 102145782) is benzyl N-pyrrol-1-ylcarbamodithioate.
What is the SMILES notation for benzyl N-pyrrol-1-ylcarbamodithioate?
The canonical SMILES for benzyl N-pyrrol-1-ylcarbamodithioate is S=C(Nn1cccc1)SCc1ccccc1.
What is the InChIKey of benzyl N-pyrrol-1-ylcarbamodithioate?
The InChIKey is SWZWSQWBVVUAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c15-12(13-14-8-4-5-9-14)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,13,15).
What are the key properties of benzyl N-pyrrol-1-ylcarbamodithioate?
benzyl N-pyrrol-1-ylcarbamodithioate has a molecular weight of 248.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-pyrrol-1-ylcarbamodithioate is sourced from PubChem (CID 102145782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).