1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea

C18H16Cl2N4OS — CID 19397343

IUPAC1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H16Cl2N4OS/c1-25-16-5-3-2-4-15(16)21-18(26)22-17-8-9-24(23-17)11-12-6-7-13(19)10-14(12)20/h2-10H,11H2,1H3,(H2,21,22,23,26)
InChIKeyFGDUJKGISFHLFM-UHFFFAOYSA-N
MW407.33 g/mol
LogP5.06
Rot. Bonds5

About 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea (PubChem CID 19397343) has the molecular formula C18H16Cl2N4OS and a molecular weight of 407.33 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
PubChem CID19397343
Molecular FormulaC18H16Cl2N4OS
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H16Cl2N4OS/c1-25-16-5-3-2-4-15(16)21-18(26)22-17-8-9-24(23-17)11-12-6-7-13(19)10-14(12)20/h2-10H,11H2,1H3,(H2,21,22,23,26)
InChIKeyFGDUJKGISFHLFM-UHFFFAOYSA-N
XLogP5.06
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.33
LogP ≤ 55.06
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-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19679341
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397366
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397360
1-(2-methoxyphenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395319
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19401283
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19393221
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19401292
1-(5-chloro-2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17374794
1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397386
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19405479
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395047
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 19401423

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea (CID 19397343) is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is FGDUJKGISFHLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4OS/c1-25-16-5-3-2-4-15(16)21-18(26)22-17-8-9-24(23-17)11-12-6-7-13(19)10-14(12)20/h2-10H,11H2,1H3,(H2,21,22,23,26).
What are the key properties of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 407.33 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 19397343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).