1H-pyrazol-5-ylthiourea

C4H6N4S — CID 2771004

IUPAC1H-pyrazol-5-ylthiourea
SMILESNC(=S)Nc1ccn[nH]1
InChIInChI=1S/C4H6N4S/c5-4(9)7-3-1-2-6-8-3/h1-2H,(H4,5,6,7,8,9)
InChIKeyWNAOBNBWVHDICC-UHFFFAOYSA-N
MW142.19 g/mol
LogP0.07
Rot. Bonds1

About 1H-pyrazol-5-ylthiourea

1H-pyrazol-5-ylthiourea (PubChem CID 2771004) has the molecular formula C4H6N4S and a molecular weight of 142.19 g/mol. Its IUPAC name is 1H-pyrazol-5-ylthiourea.

Molecular Properties

Compound Name1H-pyrazol-5-ylthiourea
PubChem CID2771004
Molecular FormulaC4H6N4S
Molecular Weight142.19 g/mol
Exact Mass142.03
IUPAC Name1H-pyrazol-5-ylthiourea
SMILESNC(=S)Nc1ccn[nH]1
InChIInChI=1S/C4H6N4S/c5-4(9)7-3-1-2-6-8-3/h1-2H,(H4,5,6,7,8,9)
InChIKeyWNAOBNBWVHDICC-UHFFFAOYSA-N
XLogP0.07
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.19
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-pyrazol-5-ylthiourea?
The IUPAC name of 1H-pyrazol-5-ylthiourea (CID 2771004) is 1H-pyrazol-5-ylthiourea.
What is the SMILES notation for 1H-pyrazol-5-ylthiourea?
The canonical SMILES for 1H-pyrazol-5-ylthiourea is NC(=S)Nc1ccn[nH]1.
What is the InChIKey of 1H-pyrazol-5-ylthiourea?
The InChIKey is WNAOBNBWVHDICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4S/c5-4(9)7-3-1-2-6-8-3/h1-2H,(H4,5,6,7,8,9).
What are the key properties of 1H-pyrazol-5-ylthiourea?
1H-pyrazol-5-ylthiourea has a molecular weight of 142.19 g/mol, XLogP of 0.07, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-5-ylthiourea is sourced from PubChem (CID 2771004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).