1H-pyrrol-2-ylthiourea

C5H7N3S — CID 87679114

IUPAC1H-pyrrol-2-ylthiourea
SMILESNC(=S)Nc1ccc[nH]1
InChIInChI=1S/C5H7N3S/c6-5(9)8-4-2-1-3-7-4/h1-3,7H,(H3,6,8,9)
InChIKeyYNHYIYKHHQEPGR-UHFFFAOYSA-N
MW141.20 g/mol
LogP0.67
Rot. Bonds1

About 1H-pyrrol-2-ylthiourea

1H-pyrrol-2-ylthiourea (PubChem CID 87679114) has the molecular formula C5H7N3S and a molecular weight of 141.20 g/mol. Its IUPAC name is 1H-pyrrol-2-ylthiourea.

Molecular Properties

Compound Name1H-pyrrol-2-ylthiourea
PubChem CID87679114
Molecular FormulaC5H7N3S
Molecular Weight141.20 g/mol
Exact Mass141.04
IUPAC Name1H-pyrrol-2-ylthiourea
SMILESNC(=S)Nc1ccc[nH]1
InChIInChI=1S/C5H7N3S/c6-5(9)8-4-2-1-3-7-4/h1-3,7H,(H3,6,8,9)
InChIKeyYNHYIYKHHQEPGR-UHFFFAOYSA-N
XLogP0.67
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.20
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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 1H-pyrrol-2-ylthiourea?
The IUPAC name of 1H-pyrrol-2-ylthiourea (CID 87679114) is 1H-pyrrol-2-ylthiourea.
What is the SMILES notation for 1H-pyrrol-2-ylthiourea?
The canonical SMILES for 1H-pyrrol-2-ylthiourea is NC(=S)Nc1ccc[nH]1.
What is the InChIKey of 1H-pyrrol-2-ylthiourea?
The InChIKey is YNHYIYKHHQEPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3S/c6-5(9)8-4-2-1-3-7-4/h1-3,7H,(H3,6,8,9).
What are the key properties of 1H-pyrrol-2-ylthiourea?
1H-pyrrol-2-ylthiourea has a molecular weight of 141.20 g/mol, XLogP of 0.67, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-2-ylthiourea is sourced from PubChem (CID 87679114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).