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

C9H8FN5S — CID 8655631

IUPAC1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESFc1ccc(NC(=S)Nn2cnnc2)cc1
InChIInChI=1S/C9H8FN5S/c10-7-1-3-8(4-2-7)13-9(16)14-15-5-11-12-6-15/h1-6H,(H2,13,14,16)
InChIKeyMTKJWSJGNSJIBT-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.36
Rot. Bonds2

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

1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 8655631) has the molecular formula C9H8FN5S and a molecular weight of 237.26 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID8655631
Molecular FormulaC9H8FN5S
Molecular Weight237.26 g/mol
Exact Mass237.05
IUPAC Name1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESFc1ccc(NC(=S)Nn2cnnc2)cc1
InChIInChI=1S/C9H8FN5S/c10-7-1-3-8(4-2-7)13-9(16)14-15-5-11-12-6-15/h1-6H,(H2,13,14,16)
InChIKeyMTKJWSJGNSJIBT-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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Related Compounds

1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 1481336
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
1-imidazol-1-yl-3-phenylthiourea
CID 174434662
1-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)carbamothioylamino]-2-pyridinyl]thiourea
CID 2731256
3-amino-N-(4-fluorophenyl)pyrazole-1-carbothioamide
CID 146506908
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea
CID 681193
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 17282045

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea (CID 8655631) is 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea is Fc1ccc(NC(=S)Nn2cnnc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is MTKJWSJGNSJIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5S/c10-7-1-3-8(4-2-7)13-9(16)14-15-5-11-12-6-15/h1-6H,(H2,13,14,16).
What are the key properties of 1-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
1-(4-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-(4-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 8655631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).