1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea

C9H8FN5S — CID 8655634

IUPAC1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESFc1ccccc1NC(=S)Nn1cnnc1
InChIInChI=1S/C9H8FN5S/c10-7-3-1-2-4-8(7)13-9(16)14-15-5-11-12-6-15/h1-6H,(H2,13,14,16)
InChIKeyULMIOWXWOLSHAW-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.36
Rot. Bonds2

About 1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea

1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 8655634) has the molecular formula C9H8FN5S and a molecular weight of 237.26 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID8655634
Molecular FormulaC9H8FN5S
Molecular Weight237.26 g/mol
Exact Mass237.05
IUPAC Name1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESFc1ccccc1NC(=S)Nn1cnnc1
InChIInChI=1S/C9H8FN5S/c10-7-3-1-2-4-8(7)13-9(16)14-15-5-11-12-6-15/h1-6H,(H2,13,14,16)
InChIKeyULMIOWXWOLSHAW-UHFFFAOYSA-N
XLogP1.36
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea (CID 8655634) is 1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea is Fc1ccccc1NC(=S)Nn1cnnc1.
What is the InChIKey of 1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is ULMIOWXWOLSHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5S/c10-7-3-1-2-4-8(7)13-9(16)14-15-5-11-12-6-15/h1-6H,(H2,13,14,16).
What are the key properties of 1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 237.26 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 8655634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).