1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea

C13H15FN4S — CID 19403474

IUPAC1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
SMILESCNC(=S)Nc1cc(C)n(Cc2ccccc2F)n1
InChIInChI=1S/C13H15FN4S/c1-9-7-12(16-13(19)15-2)17-18(9)8-10-5-3-4-6-11(10)14/h3-7H,8H2,1-2H3,(H2,15,16,17,19)
InChIKeyRIQRBVHINUAAHA-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.30
Rot. Bonds3

About 1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea

1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea (PubChem CID 19403474) has the molecular formula C13H15FN4S and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
PubChem CID19403474
Molecular FormulaC13H15FN4S
Molecular Weight278.36 g/mol
Exact Mass278.10
IUPAC Name1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
SMILESCNC(=S)Nc1cc(C)n(Cc2ccccc2F)n1
InChIInChI=1S/C13H15FN4S/c1-9-7-12(16-13(19)15-2)17-18(9)8-10-5-3-4-6-11(10)14/h3-7H,8H2,1-2H3,(H2,15,16,17,19)
InChIKeyRIQRBVHINUAAHA-UHFFFAOYSA-N
XLogP2.30
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.30
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-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
CID 19405441
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19411298
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403479
3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411218
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea
CID 19403711
(E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide
CID 19409508
2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19501934
5-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494380
(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19409543
1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405476
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411187
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19403734

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea?
The IUPAC name of 1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea (CID 19403474) is 1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea is CNC(=S)Nc1cc(C)n(Cc2ccccc2F)n1.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea?
The InChIKey is RIQRBVHINUAAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4S/c1-9-7-12(16-13(19)15-2)17-18(9)8-10-5-3-4-6-11(10)14/h3-7H,8H2,1-2H3,(H2,15,16,17,19).
What are the key properties of 1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea?
1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea has a molecular weight of 278.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea is sourced from PubChem (CID 19403474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).