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

C20H22N4O3S — CID 46262309

IUPACmethyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate
SMILESCOc1cc(-c2cc(/N=C(/Nc3ccccc3)SC)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C20H22N4O3S/c1-25-16-10-13(11-17(26-2)19(16)27-3)15-12-18(24-23-15)22-20(28-4)21-14-8-6-5-7-9-14/h5-12H,1-4H3,(H2,21,22,23,24)
InChIKeyPYUODGXZGFWALN-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.57
Rot. Bonds6

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

methyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate (PubChem CID 46262309) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is methyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate
PubChem CID46262309
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Namemethyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate
SMILESCOc1cc(-c2cc(/N=C(/Nc3ccccc3)SC)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C20H22N4O3S/c1-25-16-10-13(11-17(26-2)19(16)27-3)15-12-18(24-23-15)22-20(28-4)21-14-8-6-5-7-9-14/h5-12H,1-4H3,(H2,21,22,23,24)
InChIKeyPYUODGXZGFWALN-UHFFFAOYSA-N
XLogP4.57
TPSA80.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.57
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'-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-N-phenylcarbamimidothioate
CID 46262289
methyl N-(3-chloro-4-fluorophenyl)-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate
CID 46262311
1-N,2-N-bis(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
CID 171934003
(2R)-N-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7458502
(1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 71682375
5-phenyl-N-(3,4,5-trimethoxyphenyl)-1H-pyrazole-4-carboxamide
CID 17411393
3,4,5-trimethoxy-N-[4-(4-phenyl-1,3-oxazol-2-yl)phenyl]benzamide
CID 46392754
N-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 155915009
N-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]quinoxaline-5-carboxamide
CID 157019775
5,6-dimethoxy-N-phenyl-1H-indazole-3-carboxamide
CID 154174808
2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111377267
(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
CID 102196594

Frequently Asked Questions

What is the IUPAC name of methyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
The IUPAC name of methyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate (CID 46262309) is methyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate.
What is the SMILES notation for methyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
The canonical SMILES for methyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate is COc1cc(-c2cc(/N=C(/Nc3ccccc3)SC)n[nH]2)cc(OC)c1OC.
What is the InChIKey of methyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
The InChIKey is PYUODGXZGFWALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-25-16-10-13(11-17(26-2)19(16)27-3)15-12-18(24-23-15)22-20(28-4)21-14-8-6-5-7-9-14/h5-12H,1-4H3,(H2,21,22,23,24).
What are the key properties of methyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate?
methyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate has a molecular weight of 398.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-phenyl-N'-[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-yl]carbamimidothioate is sourced from PubChem (CID 46262309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).