1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea

C12H12F2N4S — CID 4771666

IUPAC1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)cc1NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C12H12F2N4S/c1-7-11(6-18(2)17-7)16-12(19)15-10-4-3-8(13)5-9(10)14/h3-6H,1-2H3,(H2,15,16,19)
InChIKeyZDWOBPCMHXDKCA-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.82
Rot. Bonds2

About 1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea

1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea (PubChem CID 4771666) has the molecular formula C12H12F2N4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea
PubChem CID4771666
Molecular FormulaC12H12F2N4S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)cc1NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C12H12F2N4S/c1-7-11(6-18(2)17-7)16-12(19)15-10-4-3-8(13)5-9(10)14/h3-6H,1-2H3,(H2,15,16,19)
InChIKeyZDWOBPCMHXDKCA-UHFFFAOYSA-N
XLogP2.82
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 13757672
CID 60866835
CID 60866835
CID 2811435
CID 2811435
CID 155563436
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CID 209326
CID 209326
CID 969988
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CID 45814217
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CID 47032156
CID 47032156

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea (CID 4771666) is 1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea is Cc1nn(C)cc1NC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The InChIKey is ZDWOBPCMHXDKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4S/c1-7-11(6-18(2)17-7)16-12(19)15-10-4-3-8(13)5-9(10)14/h3-6H,1-2H3,(H2,15,16,19).
What are the key properties of 1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea?
1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea has a molecular weight of 282.32 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 4771666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).