1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea

C19H18ClFN4OS — CID 19405479

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1cc(C)n(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C19H18ClFN4OS/c1-12-9-18(23-19(27)22-16-5-3-4-6-17(16)26-2)24-25(12)11-13-7-8-14(21)10-15(13)20/h3-10H,11H2,1-2H3,(H2,22,23,24,27)
InChIKeyQRAGBVUMFXIQNW-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.85
Rot. Bonds5

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

1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea (PubChem CID 19405479) has the molecular formula C19H18ClFN4OS and a molecular weight of 404.90 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
PubChem CID19405479
Molecular FormulaC19H18ClFN4OS
Molecular Weight404.90 g/mol
Exact Mass404.09
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1cc(C)n(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C19H18ClFN4OS/c1-12-9-18(23-19(27)22-16-5-3-4-6-17(16)26-2)24-25(12)11-13-7-8-14(21)10-15(13)20/h3-10H,11H2,1-2H3,(H2,22,23,24,27)
InChIKeyQRAGBVUMFXIQNW-UHFFFAOYSA-N
XLogP4.85
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.85
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-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19405505
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19405412
1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405476
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 19405486
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19405511
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19403734
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19405540
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19397343
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19403624
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
CID 19403625
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea
CID 19403711
4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19345449

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea (CID 19405479) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)Nc1cc(C)n(Cc2ccc(F)cc2Cl)n1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is QRAGBVUMFXIQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4OS/c1-12-9-18(23-19(27)22-16-5-3-4-6-17(16)26-2)24-25(12)11-13-7-8-14(21)10-15(13)20/h3-10H,11H2,1-2H3,(H2,22,23,24,27).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 404.90 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 19405479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).