methyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate

C20H20ClFN4O3S — CID 46262311

IUPACmethyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate
SMILESCOc1cc(-c2cc(/N=C(/Nc3ccc(F)c(Cl)c3)SC)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C20H20ClFN4O3S/c1-27-16-7-11(8-17(28-2)19(16)29-3)15-10-18(26-25-15)24-20(30-4)23-12-5-6-14(22)13(21)9-12/h5-10H,1-4H3,(H2,23,24,25,26)
InChIKeyDXJHYWJJTPIQIX-UHFFFAOYSA-N
MW450.92 g/mol
LogP5.36
Rot. Bonds6

About methyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate

methyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate (PubChem CID 46262311) has the molecular formula C20H20ClFN4O3S and a molecular weight of 450.92 g/mol. Its IUPAC name is methyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate
PubChem CID46262311
Molecular FormulaC20H20ClFN4O3S
Molecular Weight450.92 g/mol
Exact Mass450.09
IUPAC Namemethyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate
SMILESCOc1cc(-c2cc(/N=C(/Nc3ccc(F)c(Cl)c3)SC)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C20H20ClFN4O3S/c1-27-16-7-11(8-17(28-2)19(16)29-3)15-10-18(26-25-15)24-20(30-4)23-12-5-6-14(22)13(21)9-12/h5-10H,1-4H3,(H2,23,24,25,26)
InChIKeyDXJHYWJJTPIQIX-UHFFFAOYSA-N
XLogP5.36
TPSA80.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate
CID 46262309
N,1-bis(3-chloro-4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 155565445
N-(3-chloro-4-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2683148
1-(3,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 19678008
N-(4-chlorophenyl)-2-oxo-5-(3,4,5-trimethoxyphenyl)-1,3-dihydroimidazole-4-carboxamide
CID 54583668
1-(3-chloro-4-fluorophenyl)-3-(4-methoxy-2-methylquinolin-6-yl)urea
CID 46385135
N'-(3-chloro-4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44998409
4-chloro-1-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]pyrrole-2-carboxamide
CID 157020406
1-(3-chloro-4-fluorophenyl)-3-[4-(6-methoxypyridazin-3-yl)phenyl]urea
CID 43991246
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methoxyanilino)propanamide
CID 55430557
N-(3,4-dichlorophenyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109042527
N-(4-chlorophenyl)-3,4,5-trimethoxybenzamide
CID 692739

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
The IUPAC name of methyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate (CID 46262311) is methyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate.
What is the SMILES notation for methyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
The canonical SMILES for methyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate is COc1cc(-c2cc(/N=C(/Nc3ccc(F)c(Cl)c3)SC)n[nH]2)cc(OC)c1OC.
What is the InChIKey of methyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
The InChIKey is DXJHYWJJTPIQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3S/c1-27-16-7-11(8-17(28-2)19(16)29-3)15-10-18(26-25-15)24-20(30-4)23-12-5-6-14(22)13(21)9-12/h5-10H,1-4H3,(H2,23,24,25,26).
What are the key properties of methyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
methyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate has a molecular weight of 450.92 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate is sourced from PubChem (CID 46262311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).