1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea

C12H12ClFN4S — CID 19401233

IUPAC1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
SMILESCNC(=S)Nc1nn(Cc2cccc(F)c2)cc1Cl
InChIInChI=1S/C12H12ClFN4S/c1-15-12(19)16-11-10(13)7-18(17-11)6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H2,15,16,17,19)
InChIKeyQFDLNTRCZZUJRU-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.64
Rot. Bonds3

About 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea

1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea (PubChem CID 19401233) has the molecular formula C12H12ClFN4S and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
PubChem CID19401233
Molecular FormulaC12H12ClFN4S
Molecular Weight298.77 g/mol
Exact Mass298.05
IUPAC Name1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
SMILESCNC(=S)Nc1nn(Cc2cccc(F)c2)cc1Cl
InChIInChI=1S/C12H12ClFN4S/c1-15-12(19)16-11-10(13)7-18(17-11)6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H2,15,16,17,19)
InChIKeyQFDLNTRCZZUJRU-UHFFFAOYSA-N
XLogP2.64
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.64
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

1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-phenylthiourea
CID 19401206
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea
CID 19401220
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
CID 19401229
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19401246
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19401238
2-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19401062
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19402743
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397242
4-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475917
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524977
2-(4-chlorobenzoyl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19402799
1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
The IUPAC name of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea (CID 19401233) is 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea.
What is the SMILES notation for 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
The canonical SMILES for 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea is CNC(=S)Nc1nn(Cc2cccc(F)c2)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
The InChIKey is QFDLNTRCZZUJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4S/c1-15-12(19)16-11-10(13)7-18(17-11)6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H2,15,16,17,19).
What are the key properties of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea has a molecular weight of 298.77 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea is sourced from PubChem (CID 19401233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).