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

C12H12ClFN4S — CID 4776990

IUPAC1-(3-chloro-4-fluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea
SMILESCc1n[nH]c(C)c1NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN4S/c1-6-11(7(2)18-17-6)16-12(19)15-8-3-4-10(14)9(13)5-8/h3-5H,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyIFLMTBYVSNCVQB-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.63
Rot. Bonds2

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

1-(3-chloro-4-fluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea (PubChem CID 4776990) has the molecular formula C12H12ClFN4S and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea
PubChem CID4776990
Molecular FormulaC12H12ClFN4S
Molecular Weight298.77 g/mol
Exact Mass298.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea
SMILESCc1n[nH]c(C)c1NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN4S/c1-6-11(7(2)18-17-6)16-12(19)15-8-3-4-10(14)9(13)5-8/h3-5H,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyIFLMTBYVSNCVQB-UHFFFAOYSA-N
XLogP3.63
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364990
N-(3-chloro-4-fluorophenyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110859321
N-(3-chloro-4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 2683530
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573
1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17380627
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea
CID 8668793
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanoate
CID 97246701
1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
1-(2,6-dichloro-3-methylphenyl)-3-(3,4-dichlorophenyl)thiourea
CID 4150337
1-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342487

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea (CID 4776990) is 1-(3-chloro-4-fluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea is Cc1n[nH]c(C)c1NC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea?
The InChIKey is IFLMTBYVSNCVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4S/c1-6-11(7(2)18-17-6)16-12(19)15-8-3-4-10(14)9(13)5-8/h3-5H,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea has a molecular weight of 298.77 g/mol, XLogP of 3.63, 2 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-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea is sourced from PubChem (CID 4776990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).