1H-pyrrol-2-ylcarbamodithioic acid

C5H6N2S2 — CID 87475922

IUPAC1H-pyrrol-2-ylcarbamodithioic acid
SMILESS=C(S)Nc1ccc[nH]1
InChIInChI=1S/C5H6N2S2/c8-5(9)7-4-2-1-3-6-4/h1-3,6H,(H2,7,8,9)
InChIKeyZWZGXWWNEFZFIN-UHFFFAOYSA-N
MW158.25 g/mol
LogP1.64
Rot. Bonds1

About 1H-pyrrol-2-ylcarbamodithioic acid

1H-pyrrol-2-ylcarbamodithioic acid (PubChem CID 87475922) has the molecular formula C5H6N2S2 and a molecular weight of 158.25 g/mol. Its IUPAC name is 1H-pyrrol-2-ylcarbamodithioic acid.

Molecular Properties

Compound Name1H-pyrrol-2-ylcarbamodithioic acid
PubChem CID87475922
Molecular FormulaC5H6N2S2
Molecular Weight158.25 g/mol
Exact Mass158.00
IUPAC Name1H-pyrrol-2-ylcarbamodithioic acid
SMILESS=C(S)Nc1ccc[nH]1
InChIInChI=1S/C5H6N2S2/c8-5(9)7-4-2-1-3-6-4/h1-3,6H,(H2,7,8,9)
InChIKeyZWZGXWWNEFZFIN-UHFFFAOYSA-N
XLogP1.64
TPSA27.82 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-2-ylcarbamodithioic acid?
The IUPAC name of 1H-pyrrol-2-ylcarbamodithioic acid (CID 87475922) is 1H-pyrrol-2-ylcarbamodithioic acid.
What is the SMILES notation for 1H-pyrrol-2-ylcarbamodithioic acid?
The canonical SMILES for 1H-pyrrol-2-ylcarbamodithioic acid is S=C(S)Nc1ccc[nH]1.
What is the InChIKey of 1H-pyrrol-2-ylcarbamodithioic acid?
The InChIKey is ZWZGXWWNEFZFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S2/c8-5(9)7-4-2-1-3-6-4/h1-3,6H,(H2,7,8,9).
What are the key properties of 1H-pyrrol-2-ylcarbamodithioic acid?
1H-pyrrol-2-ylcarbamodithioic acid has a molecular weight of 158.25 g/mol, XLogP of 1.64, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-2-ylcarbamodithioic acid is sourced from PubChem (CID 87475922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).