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

C20H20ClFN4O2S — CID 19405505

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(C)n(Cc3ccc(F)cc3Cl)n2)c(OC)c1
InChIInChI=1S/C20H20ClFN4O2S/c1-12-8-19(25-26(12)11-13-4-5-14(22)9-16(13)21)24-20(29)23-17-7-6-15(27-2)10-18(17)28-3/h4-10H,11H2,1-3H3,(H2,23,24,25,29)
InChIKeyRELNDTIKQWAUQL-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.86
Rot. Bonds6

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

1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 19405505) has the molecular formula C20H20ClFN4O2S and a molecular weight of 434.92 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID19405505
Molecular FormulaC20H20ClFN4O2S
Molecular Weight434.92 g/mol
Exact Mass434.10
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(C)n(Cc3ccc(F)cc3Cl)n2)c(OC)c1
InChIInChI=1S/C20H20ClFN4O2S/c1-12-8-19(25-26(12)11-13-4-5-14(22)9-16(13)21)24-20(29)23-17-7-6-15(27-2)10-18(17)28-3/h4-10H,11H2,1-3H3,(H2,23,24,25,29)
InChIKeyRELNDTIKQWAUQL-UHFFFAOYSA-N
XLogP4.86
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)thiourea
CID 19405479
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 19405486
1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405476
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19405412
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19403624
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-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19405511
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
CID 19403625
1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 53489315
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345604
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19397058
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 19337185

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea (CID 19405505) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2cc(C)n(Cc3ccc(F)cc3Cl)n2)c(OC)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is RELNDTIKQWAUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S/c1-12-8-19(25-26(12)11-13-4-5-14(22)9-16(13)21)24-20(29)23-17-7-6-15(27-2)10-18(17)28-3/h4-10H,11H2,1-3H3,(H2,23,24,25,29).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 434.92 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 19405505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).