1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea

C11H10FN5S — CID 2726822

IUPAC1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea
SMILESFc1ccccc1NC(=S)NN=Cc1ccn[nH]1
InChIInChI=1S/C11H10FN5S/c12-9-3-1-2-4-10(9)15-11(18)17-14-7-8-5-6-13-16-8/h1-7H,(H,13,16)(H2,15,17,18)
InChIKeyPJJIZAOAUYWVFV-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.87
Rot. Bonds3

About 1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea

1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea (PubChem CID 2726822) has the molecular formula C11H10FN5S and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea
PubChem CID2726822
Molecular FormulaC11H10FN5S
Molecular Weight263.30 g/mol
Exact Mass263.06
IUPAC Name1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea
SMILESFc1ccccc1NC(=S)NN=Cc1ccn[nH]1
InChIInChI=1S/C11H10FN5S/c12-9-3-1-2-4-10(9)15-11(18)17-14-7-8-5-6-13-16-8/h1-7H,(H,13,16)(H2,15,17,18)
InChIKeyPJJIZAOAUYWVFV-UHFFFAOYSA-N
XLogP1.87
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea (CID 2726822) is 1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea is Fc1ccccc1NC(=S)NN=Cc1ccn[nH]1.
What is the InChIKey of 1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea?
The InChIKey is PJJIZAOAUYWVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5S/c12-9-3-1-2-4-10(9)15-11(18)17-14-7-8-5-6-13-16-8/h1-7H,(H,13,16)(H2,15,17,18).
What are the key properties of 1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea?
1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea has a molecular weight of 263.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea is sourced from PubChem (CID 2726822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).