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

C12H13FN4S — CID 5270691

IUPAC1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea
SMILESCc1n[nH]c(C)c1NC(=S)Nc1ccccc1F
InChIInChI=1S/C12H13FN4S/c1-7-11(8(2)17-16-7)15-12(18)14-10-6-4-3-5-9(10)13/h3-6H,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeySEVDIKFGLJFGLE-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.97
Rot. Bonds2

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

1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea (PubChem CID 5270691) has the molecular formula C12H13FN4S and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea
PubChem CID5270691
Molecular FormulaC12H13FN4S
Molecular Weight264.33 g/mol
Exact Mass264.08
IUPAC Name1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea
SMILESCc1n[nH]c(C)c1NC(=S)Nc1ccccc1F
InChIInChI=1S/C12H13FN4S/c1-7-11(8(2)17-16-7)15-12(18)14-10-6-4-3-5-9(10)13/h3-6H,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeySEVDIKFGLJFGLE-UHFFFAOYSA-N
XLogP2.97
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.97
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-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea (CID 5270691) is 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea is Cc1n[nH]c(C)c1NC(=S)Nc1ccccc1F.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea?
The InChIKey is SEVDIKFGLJFGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4S/c1-7-11(8(2)17-16-7)15-12(18)14-10-6-4-3-5-9(10)13/h3-6H,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea?
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea has a molecular weight of 264.33 g/mol, XLogP of 2.97, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 5270691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).