1-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea

C16H12ClFN4S — CID 934966

IUPAC1-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea
SMILESFc1ccc(NC(=S)Nc2cc(-c3ccccc3)[nH]n2)cc1Cl
InChIInChI=1S/C16H12ClFN4S/c17-12-8-11(6-7-13(12)18)19-16(23)20-15-9-14(21-22-15)10-4-2-1-3-5-10/h1-9H,(H3,19,20,21,22,23)
InChIKeyUXHDQIRZKBKYOV-UHFFFAOYSA-N
MW346.82 g/mol
LogP4.68
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea

1-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea (PubChem CID 934966) has the molecular formula C16H12ClFN4S and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea
PubChem CID934966
Molecular FormulaC16H12ClFN4S
Molecular Weight346.82 g/mol
Exact Mass346.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea
SMILESFc1ccc(NC(=S)Nc2cc(-c3ccccc3)[nH]n2)cc1Cl
InChIInChI=1S/C16H12ClFN4S/c17-12-8-11(6-7-13(12)18)19-16(23)20-15-9-14(21-22-15)10-4-2-1-3-5-10/h1-9H,(H3,19,20,21,22,23)
InChIKeyUXHDQIRZKBKYOV-UHFFFAOYSA-N
XLogP4.68
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea (CID 934966) is 1-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea is Fc1ccc(NC(=S)Nc2cc(-c3ccccc3)[nH]n2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea?
The InChIKey is UXHDQIRZKBKYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4S/c17-12-8-11(6-7-13(12)18)19-16(23)20-15-9-14(21-22-15)10-4-2-1-3-5-10/h1-9H,(H3,19,20,21,22,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea has a molecular weight of 346.82 g/mol, XLogP of 4.68, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea is sourced from PubChem (CID 934966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).