1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea

C9H8FN5S — CID 4243254

IUPAC1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
SMILESFc1ccccc1NC(=S)Nc1ncn[nH]1
InChIInChI=1S/C9H8FN5S/c10-6-3-1-2-4-7(6)13-9(16)14-8-11-5-12-15-8/h1-5H,(H3,11,12,13,14,15,16)
InChIKeyCGZRUVZDQIEZRY-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.75
Rot. Bonds2

About 1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea

1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea (PubChem CID 4243254) has the molecular formula C9H8FN5S and a molecular weight of 237.26 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
PubChem CID4243254
Molecular FormulaC9H8FN5S
Molecular Weight237.26 g/mol
Exact Mass237.05
IUPAC Name1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
SMILESFc1ccccc1NC(=S)Nc1ncn[nH]1
InChIInChI=1S/C9H8FN5S/c10-6-3-1-2-4-7(6)13-9(16)14-8-11-5-12-15-8/h1-5H,(H3,11,12,13,14,15,16)
InChIKeyCGZRUVZDQIEZRY-UHFFFAOYSA-N
XLogP1.75
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N5-Phenyl-1H-1,2,4-triazole-3,5-diamine
CID 76819
N-(4-fluorophenyl)-N'-4H-1,2,4-triazol-4-ylurea
CID 4243596
Thiourea, N-(2-methylphenyl)-N'-4H-1,2,4-triazol-4-yl-
CID 4995483
1-(4-Methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 841432
1-phenyl-3-(4H-1,2,4-triazol-4-yl)urea
CID 736779
Urea, 1-(m-bromophenyl)-2-thio-3-(1H-1,2,4-triazol-3-yl)-
CID 3057102
3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide
CID 3616182
(1,2,4-Triazol-4-ylamino){[2-(trifluoromethyl)phenyl]amino}methane-1-thione
CID 19687020
1-phenyl-3-(4H-1,2,4-triazol-4-yl)thiourea
CID 840574
Stk330849
CID 282317
ST51012544
CID 5209743
1-phenyl-1H-1,2,4-triazol-5-amine
CID 12433689

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea (CID 4243254) is 1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea is Fc1ccccc1NC(=S)Nc1ncn[nH]1.
What is the InChIKey of 1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
The InChIKey is CGZRUVZDQIEZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5S/c10-6-3-1-2-4-7(6)13-9(16)14-8-11-5-12-15-8/h1-5H,(H3,11,12,13,14,15,16).
What are the key properties of 1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea?
1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea has a molecular weight of 237.26 g/mol, XLogP of 1.75, 2 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-1,2,4-triazol-5-yl)thiourea is sourced from PubChem (CID 4243254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).