1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea

C20H21FN4OS — CID 19343710

IUPAC1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2c(C)nn(Cc3ccccc3F)c2C)c1
InChIInChI=1S/C20H21FN4OS/c1-13-19(23-20(27)22-16-8-6-9-17(11-16)26-3)14(2)25(24-13)12-15-7-4-5-10-18(15)21/h4-11H,12H2,1-3H3,(H2,22,23,27)
InChIKeyXVMVOJSJOYSTHT-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.50
Rot. Bonds5

About 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea

1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea (PubChem CID 19343710) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
PubChem CID19343710
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2c(C)nn(Cc3ccccc3F)c2C)c1
InChIInChI=1S/C20H21FN4OS/c1-13-19(23-20(27)22-16-8-6-9-17(11-16)26-3)14(2)25(24-13)12-15-7-4-5-10-18(15)21/h4-11H,12H2,1-3H3,(H2,22,23,27)
InChIKeyXVMVOJSJOYSTHT-UHFFFAOYSA-N
XLogP4.50
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19679493
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19342579
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343810
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
CID 19397182
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3-methoxyphenyl)thiourea
CID 99802982
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19343693
1-benzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343683
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17379899
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19342405
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343777
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677119
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19677088

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea (CID 19343710) is 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)Nc2c(C)nn(Cc3ccccc3F)c2C)c1.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is XVMVOJSJOYSTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-13-19(23-20(27)22-16-8-6-9-17(11-16)26-3)14(2)25(24-13)12-15-7-4-5-10-18(15)21/h4-11H,12H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea?
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 384.48 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 19343710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).