1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea

C12H12ClFN4S — CID 4863170

IUPAC1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)cc1NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN4S/c1-7-11(6-18(2)17-7)16-12(19)15-8-3-4-10(14)9(13)5-8/h3-6H,1-2H3,(H2,15,16,19)
InChIKeyMMHCZJBNWWTZLN-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.33
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea

1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea (PubChem CID 4863170) has the molecular formula C12H12ClFN4S and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea
PubChem CID4863170
Molecular FormulaC12H12ClFN4S
Molecular Weight298.77 g/mol
Exact Mass298.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)cc1NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN4S/c1-7-11(6-18(2)17-7)16-12(19)15-8-3-4-10(14)9(13)5-8/h3-6H,1-2H3,(H2,15,16,19)
InChIKeyMMHCZJBNWWTZLN-UHFFFAOYSA-N
XLogP3.33
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.33
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

N-(2,3-dichlorophenyl)-N'-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]thiourea
CID 2212471
N-(3-chlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 831809
5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 1229909
4-((m-Chlorophenyl)azo)-3,5-dimethylthiopyrazole-1-carboxamide
CID 3034566
1-(1,3-Dimethylpyrazol-4-yl)-3-(4-fluorophenyl)urea
CID 2811435
US9981950, Example 109
CID 118870060
1-(2,4-Difluorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 969988
1-(3-Chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 45821293
1-(4-Chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea
CID 2808811
1-(3-chlorophenyl)-5-methyl-1H-pyrazol-4-amine
CID 60867010
1-(3-chlorophenyl)-5-ethyl-1H-pyrazol-4-amine hydrochloride
CID 86775341
3-methyl-N-phenylpyrazole-1-carbothioamide
CID 716914

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea (CID 4863170) is 1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea is Cc1nn(C)cc1NC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The InChIKey is MMHCZJBNWWTZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4S/c1-7-11(6-18(2)17-7)16-12(19)15-8-3-4-10(14)9(13)5-8/h3-6H,1-2H3,(H2,15,16,19).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea has a molecular weight of 298.77 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 4863170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).