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

C9H8ClN5S — CID 1481336

IUPAC1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1)Nn1cnnc1
InChIInChI=1S/C9H8ClN5S/c10-7-1-3-8(4-2-7)13-9(16)14-15-5-11-12-6-15/h1-6H,(H2,13,14,16)
InChIKeyOWGJACHELZXOHR-UHFFFAOYSA-N
MW253.72 g/mol
LogP1.87
Rot. Bonds2

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

1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 1481336) has the molecular formula C9H8ClN5S and a molecular weight of 253.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID1481336
Molecular FormulaC9H8ClN5S
Molecular Weight253.72 g/mol
Exact Mass253.02
IUPAC Name1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1)Nn1cnnc1
InChIInChI=1S/C9H8ClN5S/c10-7-1-3-8(4-2-7)13-9(16)14-15-5-11-12-6-15/h1-6H,(H2,13,14,16)
InChIKeyOWGJACHELZXOHR-UHFFFAOYSA-N
XLogP1.87
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.72
LogP ≤ 51.87
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-fluorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 8655631
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea
CID 7318966
1-imidazol-1-yl-3-phenylthiourea
CID 174434662
1-(4-chlorophenyl)-3-cyanothiourea
CID 11805994
1-(aminomethyl)-3-(4-chlorophenyl)thiourea
CID 57365425
1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)thiourea
CID 87655959
1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea
CID 4638473
N-(3-chloro-4-fluorophenyl)-N'-(1,2,4-triazol-4-yl)oxamide
CID 108519183
1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654754
3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea (CID 1481336) is 1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea is S=C(Nc1ccc(Cl)cc1)Nn1cnnc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is OWGJACHELZXOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5S/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-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 253.72 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 1481336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).